Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\che letropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------------------------------- exercise3_cheletropic_exo_TS_IRC_pm6_trial1 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18576 0.2322 0. C -0.18575 -1.22765 0. C -1.33135 -1.91131 0.58648 C -2.38254 -1.22172 1.09171 C -2.38254 0.22626 1.09171 C -1.33136 0.91585 0.58648 C 0.95545 0.91548 -0.34557 C 0.95547 -1.91092 -0.34557 H -1.3136 -3.00105 0.58632 H -3.24929 -1.72956 1.51353 H -3.24929 0.73409 1.51353 H -1.31362 2.0056 0.58633 S 2.28106 -0.49773 1.01573 O 1.8921 -0.49772 2.38551 O 3.59604 -0.49773 0.46482 H 1.07187 -2.96328 -0.11308 H 1.64784 -1.58998 -1.11808 H 1.64784 0.59455 -1.11807 H 1.07186 1.96784 -0.11307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185759 0.232198 0.000000 2 6 0 -0.185755 -1.227646 -0.000002 3 6 0 -1.331349 -1.911308 0.586478 4 6 0 -2.382540 -1.221724 1.091708 5 6 0 -2.382544 0.226260 1.091711 6 6 0 -1.331358 0.915852 0.586482 7 6 0 0.955454 0.915483 -0.345565 8 6 0 0.955467 -1.910920 -0.345566 9 1 0 -1.313605 -3.001055 0.586317 10 1 0 -3.249287 -1.729563 1.513529 11 1 0 -3.249295 0.734092 1.513533 12 1 0 -1.313621 2.005599 0.586325 13 16 0 2.281063 -0.497730 1.015731 14 8 0 1.892101 -0.497719 2.385509 15 8 0 3.596039 -0.497729 0.464823 16 1 0 1.071874 -2.963281 -0.113076 17 1 0 1.647839 -1.589982 -1.118080 18 1 0 1.647839 0.594550 -1.118069 19 1 0 1.071858 1.967842 -0.113067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457305 0.000000 4 C 2.851589 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500191 2.827160 2.435050 1.354912 7 C 1.374286 2.452504 3.753521 4.216113 3.699057 8 C 2.452502 1.374287 2.469460 3.699059 4.216114 9 H 3.474152 2.181925 1.089891 2.136366 3.437094 10 H 3.940112 3.453683 2.137976 1.089534 2.180463 11 H 3.453684 3.940112 3.396482 2.180463 1.089534 12 H 2.181926 3.474152 3.916947 3.437094 2.136366 13 S 2.765812 2.765806 3.902817 4.720078 4.720081 14 O 3.246680 3.246682 3.952895 4.524451 4.524450 15 O 3.879542 3.879537 5.127588 6.054796 6.054800 16 H 3.435915 2.146356 2.715051 4.051852 4.853626 17 H 2.816474 2.177947 3.447366 4.611153 4.942256 18 H 2.177948 2.816476 4.249749 4.942259 4.611155 19 H 2.146356 3.435916 4.616554 4.853625 4.051850 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753521 2.826403 0.000000 9 H 3.916947 4.621288 2.684304 0.000000 10 H 3.396482 5.303993 4.600987 2.494650 0.000000 11 H 2.137976 4.600985 5.303995 4.307894 2.463655 12 H 1.089891 2.684301 4.621288 5.006654 4.307893 13 S 3.902826 2.368024 2.368003 4.401440 5.687705 14 O 3.952894 3.214531 3.214528 4.447509 5.358326 15 O 5.127597 3.102674 3.102654 5.512350 7.033896 16 H 4.616555 3.887469 1.084005 2.486179 4.779156 17 H 4.249747 2.711740 1.085890 3.696789 5.561177 18 H 3.447368 1.085890 2.711737 4.960187 6.025666 19 H 2.715050 1.084004 3.887467 5.556034 5.915143 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.687711 4.401454 0.000000 14 O 5.358326 4.447507 1.423932 0.000000 15 O 7.033902 5.512366 1.425714 2.567575 0.000000 16 H 5.915144 5.556034 2.969055 3.604816 3.575517 17 H 6.025664 4.960186 2.479342 3.678021 2.737532 18 H 5.561180 3.696791 2.479345 3.678012 2.737536 19 H 4.779156 2.486179 2.969075 3.604812 3.575540 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 3.741645 2.184532 0.000000 19 H 4.931123 3.741646 1.796584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052901 0.7011230 0.6546389 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.351032710753 0.438790893165 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.351025151848 -2.319914463571 -0.000003779452 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.515884071325 -3.611848411032 1.108282802963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.502347174680 -2.308723505412 2.063029137080 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.502354733584 0.427569699388 2.063034806259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.515901078861 1.730709722817 1.108290361867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.805547318536 1.730012413874 -0.653023211111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.805571884976 -3.611115197292 -0.653025100837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -2.482352770823 -5.671171795165 1.107978557055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.140261631180 -3.268400135010 2.860155304180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -6.140276748989 1.387233100904 2.860162863085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.482383006442 3.790033106951 1.107993674864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S13 Shell 13 SPD 6 bf 37 - 45 4.310585287824 -0.940573123560 1.919453414682 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O14 Shell 14 SP 6 bf 46 - 49 3.575553631725 -0.940552336572 4.507958697534 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O15 Shell 15 SP 6 bf 50 - 53 6.795529799142 -0.940571233833 0.878388170266 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 2.025549234926 -5.599789280222 -0.213682672202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 3.113965347054 -3.004630271656 -2.112864994657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 3.113965347054 1.123536936869 -2.112844207669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.025518999308 3.718682717352 -0.213665664667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7120019272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173754224E-02 A.U. after 20 cycles NFock= 19 Conv=0.80D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30271 26 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09978 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 30 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 38 1PX 0.15142 -0.12078 -0.30235 0.09625 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 40 1PZ 0.14321 0.00140 0.36664 0.07499 0.00000 41 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 42 1D+1 -0.07306 0.01519 0.00930 -0.01605 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00366 44 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 46 14 O 1S 0.44563 0.02141 0.58785 0.06689 0.00000 47 1PX 0.09695 -0.01912 0.02875 0.02637 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 -0.01148 49 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 50 15 O 1S 0.42850 -0.15837 -0.57015 0.08782 0.00000 51 1PX -0.22783 0.04864 0.17944 -0.00867 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04357 0.03046 0.00000 54 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 55 17 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13120 -0.19806 -0.20640 -0.21133 -0.02956 2 1PX 0.15858 0.21370 -0.04183 0.13357 -0.03353 3 1PY 0.08666 0.07073 0.31044 -0.12604 -0.04754 4 1PZ -0.05865 -0.08261 0.03364 -0.06275 0.05927 5 2 C 1S -0.13120 -0.19806 -0.20640 0.21134 -0.02954 6 1PX -0.15858 0.21370 -0.04183 -0.13357 -0.03355 7 1PY 0.08666 -0.07073 -0.31044 -0.12604 0.04753 8 1PZ 0.05866 -0.08261 0.03364 0.06275 0.05928 9 3 C 1S 0.28201 -0.18682 0.29078 0.12658 0.03964 10 1PX -0.16703 -0.14968 -0.01807 0.26165 -0.01086 11 1PY 0.01299 -0.01754 -0.19787 -0.01173 0.01227 12 1PZ 0.07694 0.07986 0.01354 -0.13105 0.01556 13 4 C 1S 0.28037 0.29489 -0.10219 -0.24444 -0.03385 14 1PX 0.06408 -0.15314 0.10913 0.06756 0.05677 15 1PY -0.18573 0.11616 -0.20262 0.15085 -0.03125 16 1PZ -0.03184 0.07639 -0.05055 -0.03385 -0.02281 17 5 C 1S -0.28037 0.29489 -0.10219 0.24444 -0.03383 18 1PX -0.06408 -0.15314 0.10913 -0.06757 0.05676 19 1PY -0.18573 -0.11617 0.20262 0.15084 0.03126 20 1PZ 0.03184 0.07639 -0.05055 0.03386 -0.02281 21 6 C 1S -0.28201 -0.18682 0.29078 -0.12658 0.03963 22 1PX 0.16703 -0.14968 -0.01807 -0.26165 -0.01088 23 1PY 0.01299 0.01754 0.19787 -0.01173 -0.01227 24 1PZ -0.07694 0.07986 0.01354 0.13105 0.01557 25 7 C 1S 0.35979 0.28078 0.16838 0.24340 -0.08831 26 1PX -0.03078 0.10641 0.06144 0.20055 0.06995 27 1PY 0.00315 0.01004 0.17413 0.06882 -0.05498 28 1PZ 0.00223 -0.04934 -0.01182 -0.08763 0.04781 29 8 C 1S -0.35979 0.28078 0.16838 -0.24339 -0.08833 30 1PX 0.03077 0.10641 0.06144 -0.20056 0.06994 31 1PY 0.00315 -0.01004 -0.17413 0.06881 0.05499 32 1PZ -0.00223 -0.04934 -0.01183 0.08762 0.04782 33 9 H 1S 0.11676 -0.07304 0.24978 0.06685 0.00924 34 10 H 1S 0.13797 0.18816 -0.05354 -0.19400 -0.03999 35 11 H 1S -0.13797 0.18816 -0.05354 0.19401 -0.03997 36 12 H 1S -0.11675 -0.07304 0.24978 -0.06685 0.00924 37 13 S 1S 0.00000 0.09479 0.00698 -0.00002 0.50448 38 1PX 0.00000 -0.08007 0.00409 0.00000 -0.06770 39 1PY 0.06997 0.00000 0.00000 0.09161 0.00000 40 1PZ 0.00000 -0.07204 -0.00409 0.00000 -0.05752 41 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 42 1D+1 0.00000 0.01224 0.00061 0.00000 0.00939 43 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00000 44 1D+2 0.00000 -0.01093 -0.00657 0.00000 -0.00919 45 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 46 14 O 1S 0.00000 -0.06139 0.00523 0.00002 -0.49784 47 1PX 0.00000 -0.01718 0.00462 0.00000 0.05776 48 1PY 0.01825 0.00000 0.00000 0.03524 0.00000 49 1PZ 0.00000 -0.02297 0.00206 0.00001 -0.28197 50 15 O 1S 0.00000 -0.12085 -0.02814 0.00002 -0.49636 51 1PX 0.00000 -0.02792 -0.00614 0.00001 -0.26852 52 1PY 0.02048 0.00000 0.00000 0.04505 0.00000 53 1PZ 0.00000 -0.02671 -0.00337 0.00000 0.09321 54 16 H 1S -0.16442 0.13489 0.18089 -0.15849 -0.06270 55 17 H 1S -0.14828 0.19272 0.08304 -0.20663 -0.02089 56 18 H 1S 0.14828 0.19272 0.08304 0.20664 -0.02087 57 19 H 1S 0.16442 0.13489 0.18089 0.15850 -0.06269 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S -0.09118 0.03619 0.20624 0.06032 0.03526 2 1PX -0.15951 -0.11666 0.15308 -0.21486 -0.01679 3 1PY -0.08588 0.24197 0.08106 -0.06330 -0.00551 4 1PZ 0.04433 0.09972 -0.06034 -0.19806 0.06003 5 2 C 1S -0.09118 0.03619 -0.20625 0.06031 -0.03527 6 1PX -0.15951 -0.11666 -0.15308 -0.21486 0.01682 7 1PY 0.08588 -0.24197 0.08107 0.06330 -0.00553 8 1PZ 0.04433 0.09972 0.06034 -0.19807 -0.06000 9 3 C 1S -0.01672 -0.07897 0.18145 0.00933 -0.01524 10 1PX -0.04765 0.24749 0.02733 0.03371 -0.01265 11 1PY 0.28503 0.10195 -0.21384 -0.04461 -0.11432 12 1PZ 0.00994 -0.10540 -0.01297 -0.17774 -0.01111 13 4 C 1S -0.03379 0.02859 -0.19132 -0.01652 -0.00964 14 1PX 0.29621 -0.09767 0.13513 -0.17975 -0.05604 15 1PY 0.14649 0.28809 0.08707 -0.01956 -0.00556 16 1PZ -0.15055 0.05452 -0.06542 -0.03371 0.02084 17 5 C 1S -0.03379 0.02859 0.19132 -0.01652 0.00964 18 1PX 0.29621 -0.09767 -0.13513 -0.17974 0.05608 19 1PY -0.14649 -0.28809 0.08707 0.01955 -0.00556 20 1PZ -0.15055 0.05452 0.06542 -0.03372 -0.02084 21 6 C 1S -0.01672 -0.07897 -0.18145 0.00933 0.01524 22 1PX -0.04765 0.24749 -0.02733 0.03371 0.01265 23 1PY -0.28503 -0.10195 -0.21384 0.04460 -0.11433 24 1PZ 0.00994 -0.10540 0.01297 -0.17774 0.01114 25 7 C 1S 0.08111 0.04421 -0.01270 -0.00106 -0.04275 26 1PX 0.23815 -0.12634 -0.26930 0.04890 0.05442 27 1PY 0.09847 0.28292 -0.21980 0.03979 -0.10455 28 1PZ -0.12292 0.14871 0.07482 -0.26597 0.07982 29 8 C 1S 0.08111 0.04421 0.01270 -0.00105 0.04275 30 1PX 0.23815 -0.12634 0.26930 0.04889 -0.05443 31 1PY -0.09846 -0.28293 -0.21979 -0.03981 -0.10455 32 1PZ -0.12292 0.14871 -0.07483 -0.26599 -0.07978 33 9 H 1S -0.19060 -0.09615 0.24197 0.03785 0.07541 34 10 H 1S -0.25358 -0.00763 -0.21498 0.09180 0.03388 35 11 H 1S -0.25358 -0.00763 0.21497 0.09179 -0.03389 36 12 H 1S -0.19060 -0.09615 -0.24197 0.03785 -0.07542 37 13 S 1S -0.02244 0.01769 0.00000 -0.06095 0.00000 38 1PX -0.01030 0.08504 0.00000 0.34072 -0.00003 39 1PY 0.00000 0.00000 -0.07809 0.00005 0.57673 40 1PZ -0.05238 0.11606 0.00000 0.06294 0.00000 41 1D 0 0.00614 -0.00691 0.00000 -0.01577 0.00000 42 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00000 43 1D-1 0.00000 0.00000 0.00011 0.00000 0.03166 44 1D+2 -0.00764 0.00208 0.00000 0.01323 0.00000 45 1D-2 0.00000 0.00000 -0.00735 0.00000 0.03646 46 14 O 1S 0.07527 -0.11330 0.00000 0.08088 -0.00001 47 1PX -0.02534 0.09338 0.00000 0.27962 -0.00002 48 1PY 0.00000 0.00000 -0.05236 0.00004 0.52313 49 1PZ 0.05542 -0.07522 0.00000 0.23666 -0.00003 50 15 O 1S -0.00107 -0.04714 0.00000 -0.25079 0.00002 51 1PX -0.01098 -0.00069 0.00000 -0.22711 0.00002 52 1PY 0.00000 0.00000 -0.06700 0.00004 0.52592 53 1PZ -0.05000 0.11841 0.00000 0.28908 -0.00002 54 16 H 1S 0.09784 0.20746 0.16452 -0.00655 0.07720 55 17 H 1S 0.18430 -0.16304 0.11140 0.14588 0.00833 56 18 H 1S 0.18430 -0.16304 -0.11140 0.14587 -0.00835 57 19 H 1S 0.09784 0.20746 -0.16453 -0.00656 -0.07720 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 -0.04517 -0.03334 -0.02225 -0.05426 2 1PX 0.14103 0.18395 0.21306 -0.08032 -0.03423 3 1PY 0.03845 0.01181 0.16583 0.02756 0.26637 4 1PZ -0.19179 -0.05708 -0.03131 0.10886 -0.14944 5 2 C 1S -0.00993 0.04517 -0.03334 0.02225 -0.05426 6 1PX 0.14103 -0.18394 0.21307 0.08033 -0.03423 7 1PY -0.03845 0.01180 -0.16583 0.02755 -0.26638 8 1PZ -0.19179 0.05708 -0.03131 -0.10887 -0.14943 9 3 C 1S -0.02032 0.05666 -0.01017 0.06310 0.04856 10 1PX -0.20071 -0.02372 -0.08503 -0.07425 0.08906 11 1PY 0.04799 0.44862 0.03084 -0.09145 -0.09202 12 1PZ 0.03043 -0.00964 0.08721 -0.00093 -0.17903 13 4 C 1S 0.02480 0.03354 0.03442 -0.05288 0.02399 14 1PX 0.15374 0.24586 0.18164 0.08165 -0.02157 15 1PY -0.04245 0.02369 0.07913 0.01505 0.33748 16 1PZ -0.12618 -0.12672 -0.04858 -0.05502 -0.11569 17 5 C 1S 0.02480 -0.03354 0.03442 0.05288 0.02398 18 1PX 0.15374 -0.24585 0.18164 -0.08165 -0.02156 19 1PY 0.04245 0.02369 -0.07912 0.01504 -0.33748 20 1PZ -0.12618 0.12672 -0.04858 0.05502 -0.11569 21 6 C 1S -0.02032 -0.05666 -0.01016 -0.06310 0.04857 22 1PX -0.20071 0.02372 -0.08503 0.07425 0.08905 23 1PY -0.04799 0.44862 -0.03085 -0.09145 0.09203 24 1PZ 0.03043 0.00964 0.08721 0.00093 -0.17903 25 7 C 1S 0.05296 -0.02351 0.01194 -0.03742 -0.03082 26 1PX -0.18512 -0.12698 -0.20306 -0.07023 -0.06654 27 1PY -0.01373 -0.05515 -0.09448 0.42035 -0.23918 28 1PZ -0.05415 0.10500 0.11683 0.28124 -0.17068 29 8 C 1S 0.05296 0.02351 0.01194 0.03742 -0.03082 30 1PX -0.18513 0.12697 -0.20307 0.07022 -0.06654 31 1PY 0.01373 -0.05514 0.09448 0.42036 0.23917 32 1PZ -0.05414 -0.10499 0.11683 -0.28125 -0.17067 33 9 H 1S -0.04901 -0.29414 -0.03142 0.09092 0.09255 34 10 H 1S -0.09845 -0.16703 -0.12989 -0.09927 -0.12598 35 11 H 1S -0.09846 0.16702 -0.12989 0.09927 -0.12598 36 12 H 1S -0.04901 0.29414 -0.03142 -0.09092 0.09255 37 13 S 1S -0.07985 0.00000 -0.00592 0.00000 0.03610 38 1PX 0.13672 0.00000 0.19351 0.00000 -0.12167 39 1PY 0.00000 0.11494 0.00000 0.03319 0.00000 40 1PZ 0.35749 0.00000 -0.17310 0.00000 -0.03174 41 1D 0 0.01782 0.00000 -0.05810 0.00000 0.03503 42 1D+1 0.07112 0.00000 0.00339 0.00000 -0.03544 43 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 44 1D+2 -0.01188 0.00000 0.03434 0.00000 -0.00833 45 1D-2 0.00000 0.00573 0.00000 0.00166 0.00000 46 14 O 1S -0.23882 0.00000 0.22797 0.00000 -0.03849 47 1PX 0.35536 0.00000 -0.00629 0.00000 -0.10506 48 1PY -0.00001 0.12180 0.00000 0.05753 -0.00001 49 1PZ -0.23629 0.00000 0.42051 -0.00001 -0.15290 50 15 O 1S 0.08202 0.00000 -0.23872 0.00000 0.06656 51 1PX 0.32913 0.00000 -0.39118 0.00000 0.04166 52 1PY 0.00000 0.10449 0.00000 0.01942 0.00000 53 1PZ 0.29998 0.00000 0.13822 0.00000 -0.18709 54 16 H 1S -0.00564 0.03560 -0.06106 -0.31147 -0.21914 55 17 H 1S -0.04728 0.10691 -0.12571 0.26478 0.10455 56 18 H 1S -0.04728 -0.10692 -0.12571 -0.26477 0.10456 57 19 H 1S -0.00565 -0.03561 -0.06106 0.31146 -0.21915 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S 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2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659606 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643907 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051208 2 C 0.051205 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412631 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 S 1.340394 14 O -0.643907 15 O -0.672873 16 H 0.165884 17 H 0.175703 18 H 0.175703 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051208 2 C 0.051205 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071044 13 S 1.340394 14 O -0.643907 15 O -0.672873 APT charges: 1 1 C 0.051208 2 C 0.051205 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412631 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 S 1.340394 14 O -0.643907 15 O -0.672873 16 H 0.165884 17 H 0.175703 18 H 0.175703 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051208 2 C 0.051205 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071044 13 S 1.340394 14 O -0.643907 15 O -0.672873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120019272D+02 E-N=-6.035229101166D+02 KE=-3.434125781714D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554956 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426805 17 O -0.537174 -0.519992 18 O -0.532717 -0.426759 19 O -0.521924 -0.533828 20 O -0.512253 -0.481294 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381819 27 O -0.398902 -0.404880 28 O -0.329451 -0.289348 29 O -0.329427 -0.354918 30 V -0.054840 -0.293511 31 V -0.015584 -0.176832 32 V 0.016251 -0.263523 33 V 0.027783 -0.230585 34 V 0.046742 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224935 53 V 0.289537 -0.077376 54 V 0.292944 -0.123734 55 V 0.301229 -0.085607 56 V 0.302116 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434125781714D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.000 83.334 -27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003565 0.000003634 -0.000001806 2 6 0.000004600 -0.000003405 -0.000001815 3 6 -0.000001608 -0.000000355 0.000001281 4 6 0.000000941 -0.000001499 -0.000000153 5 6 0.000000576 0.000001444 -0.000000409 6 6 -0.000001490 0.000000077 0.000001421 7 6 -0.000004966 -0.000000269 -0.000002349 8 6 -0.000006766 -0.000000172 -0.000002823 9 1 -0.000000058 -0.000000023 -0.000000037 10 1 -0.000000147 -0.000000040 -0.000000022 11 1 0.000000030 0.000000019 -0.000000001 12 1 0.000000028 0.000000055 -0.000000114 13 16 0.000003272 0.000000634 0.000003093 14 8 -0.000000072 -0.000000273 0.000001049 15 8 0.000000729 -0.000000100 -0.000000210 16 1 0.000000473 0.000000378 0.000000531 17 1 0.000000554 -0.000000015 0.000001110 18 1 0.000000178 0.000000027 0.000000923 19 1 0.000000159 -0.000000117 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000001822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701732 0.727125 -0.663485 2 6 0 -0.701728 -0.727121 -0.663487 3 6 0 -1.843970 -1.412903 -0.080266 4 6 0 -2.896770 -0.722812 0.426030 5 6 0 -2.896774 0.722800 0.426033 6 6 0 -1.843979 1.412899 -0.080262 7 6 0 0.453937 1.404519 -0.998322 8 6 0 0.453950 -1.404504 -0.998323 9 1 0 -1.826503 -2.502518 -0.080277 10 1 0 -3.762670 -1.232244 0.847595 11 1 0 -3.762678 1.232225 0.847599 12 1 0 -1.826519 2.502514 -0.080269 13 16 0 1.758984 -0.000004 0.341447 14 8 0 1.379320 0.000007 1.716058 15 8 0 3.080202 -0.000003 -0.198858 16 1 0 0.572250 -2.455221 -0.758547 17 1 0 1.125757 -1.095224 -1.794445 18 1 0 1.125758 1.095244 -1.794434 19 1 0 0.572234 2.455234 -0.758538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454246 0.000000 3 C 2.494910 1.454360 0.000000 4 C 2.847376 2.450566 1.356815 0.000000 5 C 2.450567 2.847376 2.434330 1.445612 0.000000 6 C 1.454361 2.494910 2.825802 2.434330 1.356815 7 C 1.380778 2.447767 3.749810 4.216818 3.704158 8 C 2.447766 1.380780 2.474538 3.704161 4.216819 9 H 3.469271 2.181121 1.089755 2.137561 3.435768 10 H 3.935966 3.450780 2.138918 1.089505 2.179378 11 H 3.450781 3.935967 3.396921 2.179378 1.089505 12 H 2.181122 3.469271 3.915456 3.435768 2.137561 13 S 2.755672 2.755666 3.892995 4.712287 4.712290 14 O 3.243717 3.243718 3.951290 4.524553 4.524552 15 O 3.879126 3.879120 5.124239 6.052861 6.052865 16 H 3.429197 2.149043 2.717464 4.054449 4.851512 17 H 2.817755 2.180428 3.443634 4.609764 4.941304 18 H 2.180430 2.817757 4.248348 4.941307 4.609766 19 H 2.149043 3.429198 4.610920 4.851512 4.054448 6 7 8 9 10 6 C 0.000000 7 C 2.474536 0.000000 8 C 3.749810 2.809023 0.000000 9 H 3.915456 4.616075 2.692380 0.000000 10 H 3.396921 5.304687 4.606188 2.494651 0.000000 11 H 2.138918 4.606186 5.304688 4.307903 2.464469 12 H 1.089755 2.692378 4.616075 5.005032 4.307903 13 S 3.893004 2.338977 2.338956 4.392738 5.680076 14 O 3.951289 3.193250 3.193246 4.445981 5.358426 15 O 5.124248 3.083681 3.083661 5.509301 7.031243 16 H 4.610921 3.868990 1.084202 2.493252 4.781934 17 H 4.248346 2.708111 1.086641 3.692518 5.558405 18 H 3.443636 1.086641 2.708109 4.959644 6.024470 19 H 2.717464 1.084202 3.868988 5.549170 5.913421 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 S 5.680082 4.392753 0.000000 14 O 5.358425 4.445980 1.426079 0.000000 15 O 7.031249 5.509317 1.427426 2.561231 0.000000 16 H 5.913422 5.549171 2.940479 3.578153 3.554036 17 H 6.024468 4.959643 2.482442 3.686116 2.750502 18 H 5.558408 3.692521 2.482445 3.686108 2.750506 19 H 4.781934 2.493251 2.940500 3.578150 3.554059 16 17 18 19 16 H 0.000000 17 H 1.796955 0.000000 18 H 3.739684 2.190467 0.000000 19 H 4.910455 3.739685 1.796954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207462 0.7029766 0.6560919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0029110383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.970857 0.940566 -1.257230 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369970908463E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044530 -0.000968862 0.000636749 2 6 -0.001043500 0.000969094 0.000636747 3 6 0.000521582 0.000139130 -0.000491949 4 6 -0.000230204 0.000525925 -0.000002994 5 6 -0.000230553 -0.000525991 -0.000003250 6 6 0.000521709 -0.000139404 -0.000491815 7 6 0.003550086 -0.002004737 0.002772385 8 6 0.003548305 0.002004312 0.002771980 9 1 0.000018177 0.000016623 -0.000015578 10 1 0.000014829 -0.000004677 -0.000004506 11 1 0.000015001 0.000004659 -0.000004483 12 1 0.000018263 -0.000016596 -0.000015655 13 16 -0.005025758 0.000000672 -0.005392781 14 8 0.000315698 -0.000000309 -0.001237802 15 8 -0.000666181 -0.000000101 0.000506998 16 1 0.000221842 0.000203121 0.000295031 17 1 -0.000362958 -0.000212266 -0.000126853 18 1 -0.000363340 0.000212281 -0.000127047 19 1 0.000221533 -0.000202875 0.000294823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392781 RMS 0.001405571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055023613 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704698 0.723809 -0.661236 2 6 0 -0.704693 -0.723804 -0.661238 3 6 0 -1.842504 -1.412148 -0.081971 4 6 0 -2.897383 -0.721195 0.425861 5 6 0 -2.897387 0.721183 0.425864 6 6 0 -1.842513 1.412144 -0.081967 7 6 0 0.467055 1.395683 -0.986114 8 6 0 0.467066 -1.395670 -0.986116 9 1 0 -1.825526 -2.501597 -0.081227 10 1 0 -3.762011 -1.232691 0.847422 11 1 0 -3.762018 1.232672 0.847427 12 1 0 -1.825541 2.501593 -0.081220 13 16 0 1.751040 -0.000002 0.332920 14 8 0 1.380349 0.000006 1.712304 15 8 0 3.078200 -0.000003 -0.197254 16 1 0 0.584138 -2.445653 -0.741879 17 1 0 1.114945 -1.100662 -1.807496 18 1 0 1.114942 1.100680 -1.807489 19 1 0 0.584122 2.445666 -0.741873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447613 0.000000 3 C 2.488466 1.450510 0.000000 4 C 2.842127 2.447382 1.359441 0.000000 5 C 2.447382 2.842127 2.433470 1.442378 0.000000 6 C 1.450510 2.488466 2.824292 2.433470 1.359441 7 C 1.389232 2.443515 3.746392 4.218328 3.710540 8 C 2.443515 1.389233 2.480295 3.710541 4.218329 9 H 3.463511 2.180189 1.089582 2.139123 3.433998 10 H 3.930789 3.447058 2.140207 1.089460 2.177822 11 H 3.447059 3.930789 3.397556 2.177822 1.089460 12 H 2.180189 3.463511 3.913778 3.433998 2.139123 13 S 2.746433 2.746428 3.883278 4.704954 4.704957 14 O 3.241141 3.241142 3.949731 4.524826 4.524826 15 O 3.879369 3.879363 5.120622 6.051115 6.051119 16 H 3.422439 2.152290 2.718861 4.056891 4.849072 17 H 2.820232 2.183349 3.438163 4.607674 4.940226 18 H 2.183350 2.820232 4.247140 4.940226 4.607675 19 H 2.152289 3.422439 4.605074 4.849071 4.056890 6 7 8 9 10 6 C 0.000000 7 C 2.480294 0.000000 8 C 3.746392 2.791353 0.000000 9 H 3.913778 4.611241 2.701458 0.000000 10 H 3.397556 5.306148 4.612322 2.494491 0.000000 11 H 2.140207 4.612321 5.306148 4.307803 2.465363 12 H 1.089582 2.701457 4.611241 5.003190 4.307803 13 S 3.883286 2.310066 2.310051 4.384212 5.672562 14 O 3.949731 3.172299 3.172296 4.444367 5.358304 15 O 5.120631 3.064036 3.064019 5.506175 7.028468 16 H 4.605075 3.850873 1.084353 2.499214 4.783949 17 H 4.247140 2.706689 1.086942 3.686325 5.554343 18 H 3.438165 1.086941 2.706688 4.960114 6.023109 19 H 2.718860 1.084353 3.850872 5.542406 5.911433 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 S 5.672567 4.384225 0.000000 14 O 5.358303 4.444367 1.428324 0.000000 15 O 7.028473 5.506190 1.429139 2.555213 0.000000 16 H 5.911434 5.542406 2.915143 3.555026 3.535274 17 H 6.023108 4.960114 2.489467 3.697417 2.767435 18 H 5.554344 3.686327 2.489472 3.697413 2.767443 19 H 4.783949 2.499214 2.915162 3.555026 3.535298 16 17 18 19 16 H 0.000000 17 H 1.796189 0.000000 18 H 3.740822 2.201341 0.000000 19 H 4.891319 3.740824 1.796189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360173 0.7046836 0.6575035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2772847482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000057 0.000000 0.000047 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263514511670E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002108955 -0.001976832 0.001448368 2 6 -0.002108980 0.001976798 0.001448363 3 6 0.001057434 0.000385603 -0.001120309 4 6 -0.000484683 0.001129973 -0.000036285 5 6 -0.000484679 -0.001130002 -0.000036335 6 6 0.001057478 -0.000385617 -0.001120308 7 6 0.008001355 -0.004964543 0.006704026 8 6 0.008001001 0.004964270 0.006704052 9 1 0.000045948 0.000042708 -0.000039209 10 1 0.000036005 -0.000017588 -0.000004039 11 1 0.000036009 0.000017588 -0.000004043 12 1 0.000045952 -0.000042709 -0.000039210 13 16 -0.011918710 0.000000718 -0.012770450 14 8 0.000749460 -0.000000280 -0.002868518 15 8 -0.001570374 -0.000000061 0.001177196 16 1 0.000536734 0.000453705 0.000726216 17 1 -0.000713849 -0.000392763 -0.000447880 18 1 -0.000713923 0.000392752 -0.000447853 19 1 0.000536777 -0.000453721 0.000726216 ------------------------------------------------------------------- Cartesian Forces: Max 0.012770450 RMS 0.003292099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005565 at pt 69 Maximum DWI gradient std dev = 0.025458920 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708101 0.720449 -0.658742 2 6 0 -0.708097 -0.720444 -0.658744 3 6 0 -1.840859 -1.411416 -0.083874 4 6 0 -2.898144 -0.719317 0.425755 5 6 0 -2.898148 0.719305 0.425758 6 6 0 -1.840867 1.411412 -0.083870 7 6 0 0.480598 1.386919 -0.974149 8 6 0 0.480608 -1.386906 -0.974151 9 1 0 -1.824580 -2.500687 -0.082009 10 1 0 -3.761255 -1.233156 0.847428 11 1 0 -3.761262 1.233138 0.847433 12 1 0 -1.824595 2.500683 -0.082001 13 16 0 1.743275 -0.000002 0.324596 14 8 0 1.381306 0.000006 1.708623 15 8 0 3.076159 -0.000003 -0.195745 16 1 0 0.595031 -2.436621 -0.726788 17 1 0 1.102863 -1.107444 -1.820767 18 1 0 1.102859 1.107462 -1.820761 19 1 0 0.595016 2.436633 -0.726782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440893 0.000000 3 C 2.481624 1.446052 0.000000 4 C 2.836432 2.443858 1.362562 0.000000 5 C 2.443859 2.836431 2.432602 1.438621 0.000000 6 C 1.446052 2.481624 2.822827 2.432602 1.362562 7 C 1.398810 2.439970 3.743317 4.220409 3.717710 8 C 2.439970 1.398811 2.486443 3.717711 4.220409 9 H 3.457580 2.179088 1.089395 2.140945 3.432015 10 H 3.925159 3.442848 2.141734 1.089404 2.175974 11 H 3.442849 3.925158 3.398374 2.175974 1.089404 12 H 2.179088 3.457580 3.912133 3.432015 2.140945 13 S 2.737745 2.737740 3.873622 4.697916 4.697919 14 O 3.238685 3.238685 3.948101 4.525137 4.525137 15 O 3.879954 3.879948 5.116802 6.049460 6.049464 16 H 3.416119 2.155930 2.719916 4.059527 4.846703 17 H 2.823311 2.186239 3.431427 4.604949 4.938823 18 H 2.186240 2.823311 4.245821 4.938823 4.604951 19 H 2.155930 3.416119 4.599380 4.846702 4.059527 6 7 8 9 10 6 C 0.000000 7 C 2.486442 0.000000 8 C 3.743317 2.773825 0.000000 9 H 3.912133 4.606869 2.711146 0.000000 10 H 3.398374 5.308131 4.619003 2.494234 0.000000 11 H 2.141734 4.619003 5.308131 4.307673 2.466294 12 H 1.089395 2.711146 4.606869 5.001371 4.307673 13 S 3.873630 2.281368 2.281353 4.375882 5.665145 14 O 3.948101 3.151519 3.151517 4.442694 5.358011 15 O 5.116811 3.044077 3.044060 5.503054 7.025604 16 H 4.599380 3.833241 1.084520 2.504867 4.785783 17 H 4.245821 2.706626 1.087226 3.678903 5.549299 18 H 3.431428 1.087225 2.706624 4.961038 6.021406 19 H 2.719916 1.084519 3.833240 5.536001 5.909534 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 S 5.665150 4.375893 0.000000 14 O 5.358010 4.442694 1.430578 0.000000 15 O 7.025610 5.503069 1.430852 2.549342 0.000000 16 H 5.909534 5.536001 2.891536 3.533639 3.517827 17 H 6.021406 4.961038 2.497827 3.709524 2.785861 18 H 5.549300 3.678905 2.497832 3.709521 2.785869 19 H 4.785782 2.504867 2.891554 3.533639 3.517851 16 17 18 19 16 H 0.000000 17 H 1.794824 0.000000 18 H 3.743686 2.214906 0.000000 19 H 4.873254 3.743688 1.794824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511384 0.7063172 0.6588686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5416404749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608283011218E-03 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003435027 -0.003029363 0.002539347 2 6 -0.003435082 0.003029301 0.002539349 3 6 0.001728919 0.000671510 -0.001964827 4 6 -0.000843145 0.001955473 -0.000063514 5 6 -0.000843117 -0.001955496 -0.000063554 6 6 0.001728977 -0.000671519 -0.001964829 7 6 0.013398009 -0.008529703 0.011346430 8 6 0.013397765 0.008529461 0.011346488 9 1 0.000077730 0.000073210 -0.000057498 10 1 0.000066546 -0.000036122 0.000006943 11 1 0.000066547 0.000036123 0.000006935 12 1 0.000077735 -0.000073212 -0.000057499 13 16 -0.019856225 0.000000755 -0.021300454 14 8 0.001179706 -0.000000303 -0.004805468 15 8 -0.002720709 -0.000000048 0.001878263 16 1 0.000859715 0.000735731 0.001165677 17 1 -0.001154048 -0.000664769 -0.000858725 18 1 -0.001154070 0.000664737 -0.000858760 19 1 0.000859774 -0.000735766 0.001165697 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300454 RMS 0.005515946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010985877 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711636 0.717342 -0.656049 2 6 0 -0.711632 -0.717338 -0.656051 3 6 0 -1.839113 -1.410719 -0.085929 4 6 0 -2.899010 -0.717276 0.425676 5 6 0 -2.899015 0.717264 0.425678 6 6 0 -1.839122 1.410715 -0.085925 7 6 0 0.494357 1.378116 -0.962287 8 6 0 0.494367 -1.378103 -0.962289 9 1 0 -1.823676 -2.499813 -0.082656 10 1 0 -3.760417 -1.233653 0.847583 11 1 0 -3.760424 1.233635 0.847587 12 1 0 -1.823691 2.499809 -0.082648 13 16 0 1.735620 -0.000002 0.316374 14 8 0 1.382178 0.000005 1.704898 15 8 0 3.074022 -0.000003 -0.194336 16 1 0 0.605363 -2.427875 -0.712681 17 1 0 1.090053 -1.115169 -1.833490 18 1 0 1.090049 1.115186 -1.833484 19 1 0 0.605348 2.427887 -0.712674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434680 0.000000 3 C 2.474850 1.441190 0.000000 4 C 2.830700 2.440237 1.366011 0.000000 5 C 2.440237 2.830700 2.431757 1.434540 0.000000 6 C 1.441190 2.474850 2.821433 2.431757 1.366011 7 C 1.408838 2.437030 3.740412 4.222801 3.725338 8 C 2.437030 1.408839 2.492829 3.725339 4.222802 9 H 3.451883 2.177760 1.089208 2.142938 3.429918 10 H 3.919484 3.438398 2.143410 1.089345 2.173958 11 H 3.438399 3.919483 3.399337 2.173958 1.089345 12 H 2.177761 3.451883 3.910559 3.429918 2.142938 13 S 2.729332 2.729326 3.864024 4.691079 4.691082 14 O 3.236155 3.236155 3.946381 4.525426 4.525426 15 O 3.880589 3.880583 5.112804 6.047810 6.047814 16 H 3.410291 2.159542 2.720824 4.062344 4.844422 17 H 2.826756 2.188767 3.423643 4.601606 4.937035 18 H 2.188768 2.826756 4.244306 4.937035 4.601607 19 H 2.159541 3.410291 4.593810 4.844422 4.062344 6 7 8 9 10 6 C 0.000000 7 C 2.492829 0.000000 8 C 3.740412 2.756218 0.000000 9 H 3.910559 4.602755 2.721270 0.000000 10 H 3.399337 5.310374 4.625980 2.493886 0.000000 11 H 2.143410 4.625979 5.310374 4.307548 2.467288 12 H 1.089208 2.721270 4.602755 4.999621 4.307548 13 S 3.864032 2.252757 2.252743 4.367707 5.657782 14 O 3.946381 3.130701 3.130699 4.440939 5.357536 15 O 5.112813 3.023844 3.023827 5.499906 7.022609 16 H 4.593811 3.815782 1.084734 2.510446 4.787548 17 H 4.244306 2.707456 1.087643 3.670487 5.543396 18 H 3.423644 1.087642 2.707454 4.962198 6.019318 19 H 2.720825 1.084733 3.815781 5.529856 5.907722 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 S 5.657786 4.367719 0.000000 14 O 5.357535 4.440939 1.432801 0.000000 15 O 7.022615 5.499921 1.432531 2.543506 0.000000 16 H 5.907722 5.529856 2.868973 3.513222 3.501074 17 H 6.019317 4.962199 2.506446 3.721443 2.804738 18 H 5.543398 3.670489 2.506451 3.721440 2.804747 19 H 4.787548 2.510446 2.868989 3.513222 3.501097 16 17 18 19 16 H 0.000000 17 H 1.792857 0.000000 18 H 3.747587 2.230355 0.000000 19 H 4.855762 3.747588 1.792856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662592 0.7079220 0.6602042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8033993919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246697847552E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004655402 -0.003723794 0.003773359 2 6 -0.004655452 0.003723710 0.003773371 3 6 0.002409119 0.000908537 -0.002886811 4 6 -0.001250261 0.002831684 -0.000104915 5 6 -0.001250226 -0.002831702 -0.000104956 6 6 0.002409188 -0.000908548 -0.002886811 7 6 0.018858994 -0.012196862 0.016057767 8 6 0.018858740 0.012196599 0.016057877 9 1 0.000104451 0.000098909 -0.000068610 10 1 0.000101036 -0.000058332 0.000024745 11 1 0.000101037 0.000058333 0.000024737 12 1 0.000104457 -0.000098909 -0.000068612 13 16 -0.027743001 0.000000826 -0.029886866 14 8 0.001502216 -0.000000333 -0.006937921 15 8 -0.004043143 -0.000000041 0.002482653 16 1 0.001175548 0.001012197 0.001578985 17 1 -0.001601448 -0.000977010 -0.001203479 18 1 -0.001601473 0.000976974 -0.001203531 19 1 0.001175618 -0.001012238 0.001579018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029886866 RMS 0.007755952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488518 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715016 0.714708 -0.653193 2 6 0 -0.715012 -0.714703 -0.653195 3 6 0 -1.837355 -1.410075 -0.088080 4 6 0 -2.899940 -0.715179 0.425584 5 6 0 -2.899945 0.715167 0.425586 6 6 0 -1.837364 1.410071 -0.088075 7 6 0 0.508152 1.369173 -0.950389 8 6 0 0.508162 -1.369160 -0.950391 9 1 0 -1.822834 -2.499000 -0.083205 10 1 0 -3.759517 -1.234194 0.847843 11 1 0 -3.759524 1.234176 0.847848 12 1 0 -1.822849 2.498996 -0.083197 13 16 0 1.728005 -0.000002 0.308151 14 8 0 1.382955 0.000005 1.701013 15 8 0 3.071735 -0.000003 -0.193018 16 1 0 0.615550 -2.419195 -0.699003 17 1 0 1.077014 -1.123482 -1.845033 18 1 0 1.077010 1.123499 -1.845028 19 1 0 0.615536 2.419207 -0.698996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429411 0.000000 3 C 2.468543 1.436159 0.000000 4 C 2.825284 2.436735 1.369605 0.000000 5 C 2.436735 2.825284 2.430967 1.430345 0.000000 6 C 1.436159 2.468542 2.820146 2.430967 1.369605 7 C 1.418729 2.434542 3.737540 4.225272 3.733116 8 C 2.434542 1.418730 2.499341 3.733117 4.225272 9 H 3.446747 2.176206 1.089032 2.145004 3.427813 10 H 3.914118 3.433948 2.145132 1.089290 2.171906 11 H 3.433949 3.914118 3.400405 2.171906 1.089290 12 H 2.176206 3.446747 3.909101 3.427813 2.145004 13 S 2.720909 2.720904 3.854491 4.684352 4.684354 14 O 3.233352 3.233352 3.944563 4.525638 4.525638 15 O 3.880987 3.880981 5.108668 6.046078 6.046081 16 H 3.404974 2.162819 2.721819 4.065346 4.842275 17 H 2.830335 2.190647 3.415051 4.597671 4.934829 18 H 2.190648 2.830335 4.242569 4.934830 4.597672 19 H 2.162818 3.404974 4.588387 4.842275 4.065346 6 7 8 9 10 6 C 0.000000 7 C 2.499341 0.000000 8 C 3.737540 2.738333 0.000000 9 H 3.909101 4.598724 2.731683 0.000000 10 H 3.400405 5.312642 4.633028 2.493457 0.000000 11 H 2.145132 4.633028 5.312642 4.307462 2.468370 12 H 1.089032 2.731682 4.598724 4.997995 4.307462 13 S 3.854498 2.224096 2.224082 4.359657 5.650434 14 O 3.944563 3.109635 3.109633 4.439092 5.356880 15 O 5.108677 3.003367 3.003350 5.496712 7.019447 16 H 4.588388 3.798218 1.085035 2.516206 4.789382 17 H 4.242569 2.708749 1.088272 3.661312 5.536775 18 H 3.415052 1.088271 2.708747 4.963427 6.016832 19 H 2.721819 1.085035 3.798217 5.523912 5.906026 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 S 5.650438 4.359668 0.000000 14 O 5.356880 4.439092 1.434965 0.000000 15 O 7.019452 5.496727 1.434148 2.537583 0.000000 16 H 5.906026 5.523912 2.846825 3.493066 3.484444 17 H 6.016831 4.963428 2.514398 3.732327 2.823167 18 H 5.536777 3.661314 2.514404 3.732324 2.823176 19 H 4.789382 2.516207 2.846840 3.493066 3.484466 16 17 18 19 16 H 0.000000 17 H 1.790309 0.000000 18 H 3.751932 2.246980 0.000000 19 H 4.838401 3.751933 1.790309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815362 0.7095405 0.6615270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0693648199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651685172835E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338311 -0.003810070 0.004954787 2 6 -0.005338349 0.003809975 0.004954809 3 6 0.002924622 0.001034104 -0.003703602 4 6 -0.001613891 0.003530356 -0.000191181 5 6 -0.001613843 -0.003530377 -0.000191220 6 6 0.002924701 -0.001034111 -0.003703611 7 6 0.023432425 -0.015509881 0.020257976 8 6 0.023432121 0.015509574 0.020258100 9 1 0.000119186 0.000112751 -0.000074226 10 1 0.000132644 -0.000081143 0.000043236 11 1 0.000132643 0.000081146 0.000043229 12 1 0.000119193 -0.000112754 -0.000074228 13 16 -0.034582924 0.000000881 -0.037530427 14 8 0.001651179 -0.000000348 -0.009114417 15 8 -0.005420219 -0.000000022 0.002906036 16 1 0.001470810 0.001259820 0.001947329 17 1 -0.001951418 -0.001255735 -0.001364944 18 1 -0.001951456 0.001255706 -0.001365007 19 1 0.001470887 -0.001259872 0.001947363 ------------------------------------------------------------------- Cartesian Forces: Max 0.037530427 RMS 0.009706095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005918729 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718034 0.712632 -0.650201 2 6 0 -0.718030 -0.712628 -0.650203 3 6 0 -1.835659 -1.409505 -0.090275 4 6 0 -2.900896 -0.713115 0.425446 5 6 0 -2.900900 0.713103 0.425449 6 6 0 -1.835667 1.409501 -0.090270 7 6 0 0.521843 1.360041 -0.938362 8 6 0 0.521853 -1.360029 -0.938363 9 1 0 -1.822075 -2.498273 -0.083692 10 1 0 -3.758580 -1.234784 0.848168 11 1 0 -3.758587 1.234765 0.848173 12 1 0 -1.822090 2.498269 -0.083684 13 16 0 1.720386 -0.000001 0.299850 14 8 0 1.383628 0.000005 1.696881 15 8 0 3.069264 -0.000003 -0.191783 16 1 0 0.625893 -2.410432 -0.685345 17 1 0 1.064199 -1.132078 -1.854932 18 1 0 1.064195 1.132095 -1.854927 19 1 0 0.625879 2.410444 -0.685338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425260 0.000000 3 C 2.462939 1.431171 0.000000 4 C 2.820401 2.433501 1.373192 0.000000 5 C 2.433501 2.820400 2.430262 1.426218 0.000000 6 C 1.431172 2.462939 2.819006 2.430262 1.373192 7 C 1.428100 2.432340 3.734629 4.227658 3.740813 8 C 2.432341 1.428101 2.505906 3.740813 4.227659 9 H 3.442347 2.174484 1.088873 2.147060 3.425788 10 H 3.909279 3.429681 2.146818 1.089245 2.169924 11 H 3.429681 3.909279 3.401544 2.169924 1.089245 12 H 2.174484 3.442347 3.907803 3.425789 2.147060 13 S 2.712257 2.712252 3.845043 4.677666 4.677669 14 O 3.230110 3.230110 3.942645 4.525730 4.525730 15 O 3.880930 3.880924 5.104436 6.044196 6.044200 16 H 3.400133 2.165618 2.723087 4.068536 4.840310 17 H 2.833847 2.191723 3.405901 4.593216 4.932225 18 H 2.191724 2.833847 4.240623 4.932226 4.593218 19 H 2.165618 3.400133 4.583151 4.840310 4.068536 6 7 8 9 10 6 C 0.000000 7 C 2.505905 0.000000 8 C 3.734630 2.720070 0.000000 9 H 3.907803 4.594672 2.742273 0.000000 10 H 3.401544 5.314775 4.639988 2.492954 0.000000 11 H 2.146818 4.639988 5.314775 4.307439 2.469549 12 H 1.088873 2.742273 4.594672 4.996543 4.307439 13 S 3.845050 2.195311 2.195297 4.351724 5.643085 14 O 3.942645 3.088183 3.088181 4.437157 5.356054 15 O 5.104445 2.982692 2.982675 5.493472 7.016098 16 H 4.583152 3.780386 1.085445 2.522350 4.791390 17 H 4.240623 2.710150 1.089128 3.651624 5.529602 18 H 3.405902 1.089127 2.710148 4.964615 6.013984 19 H 2.723087 1.085444 3.780385 5.518148 5.904474 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 S 5.643089 4.351735 0.000000 14 O 5.356054 4.437157 1.437046 0.000000 15 O 7.016104 5.493487 1.435679 2.531486 0.000000 16 H 5.904474 5.518149 2.824660 3.472660 3.467540 17 H 6.013983 4.964616 2.520965 3.741527 2.840412 18 H 5.529604 3.651627 2.520971 3.741525 2.840422 19 H 4.791390 2.522351 2.824675 3.472660 3.467561 16 17 18 19 16 H 0.000000 17 H 1.787243 0.000000 18 H 3.756265 2.264173 0.000000 19 H 4.820876 3.756266 1.787243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970883 0.7112032 0.6628484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3444471578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113553180611E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336920 -0.003363732 0.005967810 2 6 -0.005336944 0.003363626 0.005967839 3 6 0.003193771 0.001030027 -0.004306586 4 6 -0.001875562 0.003932611 -0.000337061 5 6 -0.001875515 -0.003932630 -0.000337099 6 6 0.003193857 -0.001030037 -0.004306598 7 6 0.026662863 -0.018197151 0.023650065 8 6 0.026662495 0.018196784 0.023650184 9 1 0.000120053 0.000113032 -0.000077612 10 1 0.000156616 -0.000101714 0.000057243 11 1 0.000156618 0.000101717 0.000057236 12 1 0.000120062 -0.000113035 -0.000077614 13 16 -0.039885283 0.000000955 -0.043715342 14 8 0.001614199 -0.000000361 -0.011203558 15 8 -0.006742819 -0.000000006 0.003124232 16 1 0.001733352 0.001465547 0.002262867 17 1 -0.002147118 -0.001457156 -0.001319423 18 1 -0.002147164 0.001457127 -0.001319494 19 1 0.001733438 -0.001465603 0.002262910 ------------------------------------------------------------------- Cartesian Forces: Max 0.043715342 RMS 0.011218878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698645 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720574 0.711100 -0.647079 2 6 0 -0.720570 -0.711096 -0.647081 3 6 0 -1.834067 -1.409025 -0.092475 4 6 0 -2.901852 -0.711147 0.425238 5 6 0 -2.901856 0.711135 0.425241 6 6 0 -1.834076 1.409021 -0.092471 7 6 0 0.535334 1.350726 -0.926161 8 6 0 0.535343 -1.350714 -0.926163 9 1 0 -1.821421 -2.497654 -0.084150 10 1 0 -3.757628 -1.235418 0.848520 11 1 0 -3.757635 1.235399 0.848524 12 1 0 -1.821436 2.497650 -0.084142 13 16 0 1.712746 -0.000001 0.291433 14 8 0 1.384185 0.000005 1.692447 15 8 0 3.066589 -0.000003 -0.190635 16 1 0 0.636554 -2.401520 -0.671452 17 1 0 1.051981 -1.140733 -1.862909 18 1 0 1.051976 1.140749 -1.862905 19 1 0 0.636541 2.401531 -0.671445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458125 1.426383 0.000000 4 C 2.816136 2.430608 1.376671 0.000000 5 C 2.430609 2.816136 2.429667 1.422283 0.000000 6 C 1.426383 2.458125 2.818046 2.429667 1.376671 7 C 1.436772 2.430286 3.731664 4.229875 3.748284 8 C 2.430286 1.436773 2.512477 3.748285 4.229876 9 H 3.438729 2.172684 1.088734 2.149049 3.423908 10 H 3.905053 3.425705 2.148417 1.089210 2.168082 11 H 3.425705 3.905053 3.402730 2.168082 1.089210 12 H 2.172684 3.438728 3.906704 3.423908 2.149049 13 S 2.703242 2.703237 3.835703 4.670989 4.670992 14 O 3.226306 3.226306 3.940617 4.525667 4.525667 15 O 3.880285 3.880280 5.100138 6.042128 6.042131 16 H 3.395702 2.167929 2.724744 4.071904 4.838564 17 H 2.837160 2.191977 3.396423 4.588350 4.929287 18 H 2.191978 2.837160 4.238516 4.929288 4.588351 19 H 2.167928 3.395701 4.578149 4.838564 4.071905 6 7 8 9 10 6 C 0.000000 7 C 2.512477 0.000000 8 C 3.731665 2.701439 0.000000 9 H 3.906704 4.590567 2.752961 0.000000 10 H 3.402730 5.316686 4.646761 2.492390 0.000000 11 H 2.148417 4.646761 5.316686 4.307492 2.470817 12 H 1.088734 2.752961 4.590567 4.995304 4.307492 13 S 3.835710 2.166402 2.166389 4.343923 5.635742 14 O 3.940617 3.066285 3.066283 4.435145 5.355065 15 O 5.100147 2.961878 2.961862 5.490195 7.012562 16 H 4.578149 3.762243 1.085963 2.528994 4.793636 17 H 4.238516 2.711418 1.090184 3.641656 5.522060 18 H 3.396425 1.090183 2.711417 4.965719 6.010847 19 H 2.724745 1.085963 3.762242 5.512577 5.903085 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 S 5.635746 4.343934 0.000000 14 O 5.355065 4.435145 1.439025 0.000000 15 O 7.012568 5.490210 1.437109 2.525170 0.000000 16 H 5.903084 5.512578 2.802254 3.451709 3.450150 17 H 6.010847 4.965719 2.525682 3.748627 2.855943 18 H 5.522062 3.641658 2.525688 3.748625 2.855953 19 H 4.793637 2.528995 2.802268 3.451707 3.450171 16 17 18 19 16 H 0.000000 17 H 1.783742 0.000000 18 H 3.760293 2.281482 0.000000 19 H 4.803051 3.760294 1.783742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129841 0.7129278 0.6641742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6314523415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167637827346E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004759576 -0.002625216 0.006790902 2 6 -0.004759593 0.002625106 0.006790936 3 6 0.003234396 0.000913142 -0.004675818 4 6 -0.002022465 0.004040509 -0.000539670 5 6 -0.002022408 -0.004040530 -0.000539709 6 6 0.003234486 -0.000913150 -0.004675838 7 6 0.028553701 -0.020155529 0.026179708 8 6 0.028553258 0.020155090 0.026179793 9 1 0.000109127 0.000101933 -0.000081730 10 1 0.000171445 -0.000118016 0.000063804 11 1 0.000171445 0.000118021 0.000063799 12 1 0.000109136 -0.000101938 -0.000081733 13 16 -0.043586763 0.000001005 -0.048335390 14 8 0.001409251 -0.000000361 -0.013114542 15 8 -0.007933725 0.000000020 0.003146264 16 1 0.001953311 0.001622539 0.002524324 17 1 -0.002184184 -0.001573430 -0.001109697 18 1 -0.002184240 0.001573407 -0.001109767 19 1 0.001953401 -0.001622602 0.002524365 ------------------------------------------------------------------- Cartesian Forces: Max 0.048335390 RMS 0.012282191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791748 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722586 0.710043 -0.643822 2 6 0 -0.722582 -0.710038 -0.643824 3 6 0 -1.832601 -1.408648 -0.094656 4 6 0 -2.902789 -0.709314 0.424940 5 6 0 -2.902793 0.709302 0.424943 6 6 0 -1.832610 1.408644 -0.094652 7 6 0 0.548560 1.341268 -0.913771 8 6 0 0.548569 -1.341256 -0.913773 9 1 0 -1.820888 -2.497154 -0.084609 10 1 0 -3.756680 -1.236085 0.848862 11 1 0 -3.756688 1.236067 0.848866 12 1 0 -1.820903 2.497150 -0.084601 13 16 0 1.705084 -0.000001 0.282888 14 8 0 1.384612 0.000005 1.687679 15 8 0 3.063705 -0.000003 -0.189583 16 1 0 0.647603 -2.392447 -0.657167 17 1 0 1.040648 -1.149297 -1.868843 18 1 0 1.040643 1.149314 -1.868839 19 1 0 0.647590 2.392457 -0.657160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420081 0.000000 3 C 2.454092 1.421895 0.000000 4 C 2.812492 2.428078 1.379982 0.000000 5 C 2.428078 2.812492 2.429199 1.418616 0.000000 6 C 1.421895 2.454092 2.817292 2.429199 1.379982 7 C 1.444690 2.428277 3.728662 4.231884 3.755445 8 C 2.428278 1.444691 2.519020 3.755446 4.231884 9 H 3.435855 2.170894 1.088615 2.150935 3.422210 10 H 3.901442 3.422074 2.149904 1.089187 2.166417 11 H 3.422075 3.901442 3.403948 2.166417 1.089187 12 H 2.170894 3.435854 3.905829 3.422210 2.150935 13 S 2.693795 2.693791 3.826492 4.664311 4.664314 14 O 3.221852 3.221852 3.938462 4.525423 4.525422 15 O 3.878981 3.878975 5.095793 6.039851 6.039855 16 H 3.391612 2.169811 2.726846 4.075435 4.837057 17 H 2.840214 2.191483 3.386822 4.583200 4.926111 18 H 2.191484 2.840214 4.236322 4.926112 4.583201 19 H 2.169811 3.391611 4.573419 4.837057 4.075436 6 7 8 9 10 6 C 0.000000 7 C 2.519020 0.000000 8 C 3.728662 2.682524 0.000000 9 H 3.905829 4.586423 2.763682 0.000000 10 H 3.403948 5.318338 4.653291 2.491777 0.000000 11 H 2.149904 4.653290 5.318338 4.307625 2.472152 12 H 1.088615 2.763682 4.586423 4.994304 4.307625 13 S 3.826499 2.137415 2.137402 4.336278 5.628419 14 O 3.938462 3.043931 3.043928 4.433062 5.353917 15 O 5.095802 2.940988 2.940972 5.486896 7.008846 16 H 4.573420 3.743833 1.086580 2.536184 4.796145 17 H 4.236322 2.712421 1.091398 3.631611 5.514328 18 H 3.386824 1.091397 2.712421 4.966746 6.007524 19 H 2.726847 1.086580 3.743831 5.507222 5.901866 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 S 5.628423 4.336288 0.000000 14 O 5.353916 4.433062 1.440882 0.000000 15 O 7.008851 5.486910 1.438429 2.518623 0.000000 16 H 5.901866 5.507223 2.779526 3.430060 3.432196 17 H 6.007523 4.966746 2.528300 3.753406 2.869416 18 H 5.514330 3.631613 2.528306 3.753404 2.869427 19 H 4.796146 2.536186 2.779540 3.430058 3.432216 16 17 18 19 16 H 0.000000 17 H 1.779905 0.000000 18 H 3.763867 2.298611 0.000000 19 H 4.784904 3.763867 1.779906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292551 0.7147236 0.6655064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9317161211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225395988056E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003806659 -0.001819951 0.007449374 2 6 -0.003806675 0.001819837 0.007449409 3 6 0.003109226 0.000715915 -0.004839326 4 6 -0.002066161 0.003915015 -0.000788030 5 6 -0.002066103 -0.003915033 -0.000788067 6 6 0.003109321 -0.000715926 -0.004839351 7 6 0.029308737 -0.021373527 0.027904224 8 6 0.029308219 0.021373011 0.027904262 9 1 0.000090158 0.000083028 -0.000088617 10 1 0.000177268 -0.000129052 0.000061815 11 1 0.000177269 0.000129056 0.000061810 12 1 0.000090168 -0.000083032 -0.000088620 13 16 -0.045814821 0.000001060 -0.051469591 14 8 0.001062703 -0.000000356 -0.014788308 15 8 -0.008944282 0.000000044 0.002989723 16 1 0.002123471 0.001728487 0.002733112 17 1 -0.002087673 -0.001617184 -0.000798454 18 1 -0.002087730 0.001617162 -0.000798520 19 1 0.002123565 -0.001728554 0.002733156 ------------------------------------------------------------------- Cartesian Forces: Max 0.051469591 RMS 0.012940696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170648 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724054 0.709375 -0.640412 2 6 0 -0.724050 -0.709370 -0.640414 3 6 0 -1.831265 -1.408382 -0.096798 4 6 0 -2.903695 -0.707637 0.424534 5 6 0 -2.903699 0.707625 0.424537 6 6 0 -1.831273 1.408378 -0.096794 7 6 0 0.561480 1.331732 -0.901189 8 6 0 0.561488 -1.331720 -0.901190 9 1 0 -1.820481 -2.496780 -0.085100 10 1 0 -3.755754 -1.236775 0.849160 11 1 0 -3.755761 1.236756 0.849164 12 1 0 -1.820496 2.496776 -0.085093 13 16 0 1.697413 -0.000001 0.274214 14 8 0 1.384891 0.000005 1.682556 15 8 0 3.060613 -0.000003 -0.188643 16 1 0 0.659045 -2.383237 -0.642386 17 1 0 1.030412 -1.157691 -1.872726 18 1 0 1.030407 1.157707 -1.872723 19 1 0 0.659033 2.383248 -0.642378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418745 0.000000 3 C 2.450781 1.417766 0.000000 4 C 2.809424 2.425895 1.383090 0.000000 5 C 2.425896 2.809424 2.428866 1.415261 0.000000 6 C 1.417766 2.450780 2.816760 2.428866 1.383090 7 C 1.451871 2.426250 3.725653 4.233675 3.762250 8 C 2.426250 1.451872 2.525508 3.762250 4.233675 9 H 3.433650 2.169186 1.088514 2.152699 3.420716 10 H 3.898400 3.418803 2.151266 1.089173 2.164946 11 H 3.418803 3.898400 3.405186 2.164946 1.089173 12 H 2.169186 3.433650 3.905191 3.420716 2.152699 13 S 2.683889 2.683884 3.817427 4.657632 4.657635 14 O 3.216681 3.216681 3.936155 4.524969 4.524969 15 O 3.876986 3.876980 5.091408 6.037359 6.037363 16 H 3.387804 2.171356 2.729405 4.079102 4.835793 17 H 2.843006 2.190371 3.377271 4.577899 4.922809 18 H 2.190371 2.843006 4.234134 4.922810 4.577900 19 H 2.171356 3.387803 4.568993 4.835794 4.079103 6 7 8 9 10 6 C 0.000000 7 C 2.525508 0.000000 8 C 3.725654 2.663451 0.000000 9 H 3.905191 4.582274 2.774373 0.000000 10 H 3.405186 5.319723 4.659541 2.491132 0.000000 11 H 2.151266 4.659541 5.319723 4.307836 2.473531 12 H 1.088514 2.774374 4.582275 4.993556 4.307836 13 S 3.817434 2.108418 2.108406 4.328809 5.621139 14 O 3.936155 3.021132 3.021130 4.430909 5.352607 15 O 5.091417 2.920087 2.920071 5.483584 7.004963 16 H 4.568994 3.725250 1.087284 2.543916 4.798910 17 H 4.234134 2.713118 1.092730 3.621651 5.506569 18 H 3.377273 1.092729 2.713117 4.967739 6.004126 19 H 2.729406 1.087284 3.725249 5.502110 5.900813 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 S 5.621142 4.328819 0.000000 14 O 5.352607 4.430909 1.442600 0.000000 15 O 7.004968 5.483599 1.439636 2.511857 0.000000 16 H 5.900813 5.502111 2.756479 3.407645 3.413680 17 H 6.004125 4.967740 2.528733 3.755788 2.880641 18 H 5.506571 3.621654 2.528739 3.755787 2.880652 19 H 4.798911 2.543918 2.756492 3.407643 3.413700 16 17 18 19 16 H 0.000000 17 H 1.775842 0.000000 18 H 3.766952 2.315398 0.000000 19 H 4.766485 3.766952 1.775842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459087 0.7165953 0.6668446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2456500500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285099295293E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002665093 -0.001090590 0.007977735 2 6 -0.002665118 0.001090470 0.007977764 3 6 0.002884362 0.000472791 -0.004838701 4 6 -0.002025624 0.003628395 -0.001069756 5 6 -0.002025567 -0.003628407 -0.001069791 6 6 0.002884460 -0.000472808 -0.004838732 7 6 0.029159313 -0.021879364 0.028908009 8 6 0.029158723 0.021878772 0.028907987 9 1 0.000066965 0.000059764 -0.000099416 10 1 0.000175229 -0.000134477 0.000051065 11 1 0.000175231 0.000134481 0.000051059 12 1 0.000066975 -0.000059768 -0.000099420 13 16 -0.046738543 0.000001112 -0.053243593 14 8 0.000600289 -0.000000345 -0.016184912 15 8 -0.009745086 0.000000068 0.002671815 16 1 0.002239451 0.001783725 0.002891755 17 1 -0.001892730 -0.001608197 -0.000442305 18 1 -0.001892786 0.001608174 -0.000442363 19 1 0.002239548 -0.001783796 0.002891799 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243593 RMS 0.013247718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670390 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19842 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724990 0.709010 -0.636824 2 6 0 -0.724986 -0.709006 -0.636826 3 6 0 -1.830052 -1.408229 -0.098894 4 6 0 -2.904561 -0.706124 0.424003 5 6 0 -2.904565 0.706112 0.424005 6 6 0 -1.830060 1.408225 -0.098890 7 6 0 0.574067 1.322193 -0.888415 8 6 0 0.574076 -1.322181 -0.888417 9 1 0 -1.820200 -2.496534 -0.085655 10 1 0 -3.754864 -1.237473 0.849377 11 1 0 -3.754871 1.237454 0.849381 12 1 0 -1.820215 2.496530 -0.085648 13 16 0 1.689747 -0.000001 0.265422 14 8 0 1.385000 0.000005 1.677064 15 8 0 3.057320 -0.000003 -0.187839 16 1 0 0.670854 -2.373937 -0.627026 17 1 0 1.021411 -1.165895 -1.874630 18 1 0 1.021406 1.165912 -1.874627 19 1 0 0.670842 2.373947 -0.627018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448108 1.414021 0.000000 4 C 2.806864 2.424028 1.385981 0.000000 5 C 2.424029 2.806864 2.428670 1.412235 0.000000 6 C 1.414021 2.448108 2.816455 2.428670 1.385981 7 C 1.458370 2.424171 3.722679 4.235253 3.768672 8 C 2.424172 1.458370 2.531913 3.768672 4.235253 9 H 3.432023 2.167611 1.088429 2.154335 3.419435 10 H 3.895860 3.415880 2.152504 1.089169 2.163670 11 H 3.415880 3.895859 3.406434 2.163670 1.089169 12 H 2.167611 3.432023 3.904794 3.419435 2.154335 13 S 2.673519 2.673514 3.808520 4.650960 4.650962 14 O 3.210737 3.210736 3.933664 4.524280 4.524280 15 O 3.874294 3.874289 5.086985 6.034648 6.034652 16 H 3.384234 2.172662 2.732406 4.082873 4.834768 17 H 2.845585 2.188792 3.367909 4.572566 4.919494 18 H 2.188793 2.845585 4.232049 4.919495 4.572567 19 H 2.172661 3.384233 4.564893 4.834768 4.082874 6 7 8 9 10 6 C 0.000000 7 C 2.531913 0.000000 8 C 3.722680 2.644375 0.000000 9 H 3.904794 4.578167 2.784975 0.000000 10 H 3.406434 5.320851 4.665493 2.490471 0.000000 11 H 2.152504 4.665493 5.320851 4.308121 2.474927 12 H 1.088429 2.784976 4.578168 4.993064 4.308121 13 S 3.808526 2.079490 2.079478 4.321535 5.613923 14 O 3.933664 2.997913 2.997911 4.428678 5.351132 15 O 5.086994 2.899233 2.899218 5.480265 7.000928 16 H 4.564893 3.706625 1.088063 2.552148 4.801905 17 H 4.232050 2.713544 1.094144 3.611895 5.498922 18 H 3.367910 1.094143 2.713544 4.968767 6.000767 19 H 2.732408 1.088062 3.706623 5.497267 5.899912 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 S 5.613926 4.321545 0.000000 14 O 5.351132 4.428679 1.444162 0.000000 15 O 7.000933 5.480280 1.440729 2.504899 0.000000 16 H 5.899912 5.497268 2.733163 3.384440 3.394653 17 H 6.000766 4.968768 2.527016 3.755803 2.889549 18 H 5.498923 3.611897 2.527023 3.755802 2.889560 19 H 4.801906 2.552151 2.733175 3.384438 3.394672 16 17 18 19 16 H 0.000000 17 H 1.771658 0.000000 18 H 3.769605 2.331807 0.000000 19 H 4.747884 3.769605 1.771658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629363 0.7185454 0.6681872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5731026529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345293261727E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001474432 -0.000502215 0.008403700 2 6 -0.001474469 0.000502088 0.008403729 3 6 0.002612361 0.000213469 -0.004712803 4 6 -0.001919405 0.003243600 -0.001373688 5 6 -0.001919352 -0.003243605 -0.001373723 6 6 0.002612467 -0.000213495 -0.004712837 7 6 0.028299489 -0.021715081 0.029268491 8 6 0.028298829 0.021714415 0.029268400 9 1 0.000042722 0.000034984 -0.000114563 10 1 0.000166669 -0.000134454 0.000031751 11 1 0.000166674 0.000134459 0.000031746 12 1 0.000042733 -0.000034987 -0.000114567 13 16 -0.046510655 0.000001161 -0.053776723 14 8 0.000045264 -0.000000331 -0.017275170 15 8 -0.010318603 0.000000092 0.002208093 16 1 0.002299336 0.001790096 0.003003210 17 1 -0.001634506 -0.001566377 -0.000084127 18 1 -0.001634556 0.001566351 -0.000084174 19 1 0.002299433 -0.001790169 0.003003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776723 RMS 0.013248532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284244 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44269 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725412 0.708873 -0.633023 2 6 0 -0.725408 -0.708869 -0.633025 3 6 0 -1.828950 -1.408189 -0.100937 4 6 0 -2.905379 -0.704776 0.423327 5 6 0 -2.905383 0.704764 0.423329 6 6 0 -1.828958 1.408185 -0.100933 7 6 0 0.586305 1.312742 -0.875454 8 6 0 0.586313 -1.312730 -0.875455 9 1 0 -1.820039 -2.496413 -0.086309 10 1 0 -3.754021 -1.238166 0.849473 11 1 0 -3.754028 1.238148 0.849477 12 1 0 -1.820054 2.496409 -0.086301 13 16 0 1.682109 0.000000 0.256525 14 8 0 1.384914 0.000005 1.671195 15 8 0 3.053833 -0.000003 -0.187202 16 1 0 0.682980 -2.364604 -0.611005 17 1 0 1.013720 -1.173951 -1.874668 18 1 0 1.013714 1.173967 -1.874664 19 1 0 0.682968 2.364614 -0.610997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445989 1.410663 0.000000 4 C 2.804734 2.422430 1.388648 0.000000 5 C 2.422431 2.804734 2.428607 1.409540 0.000000 6 C 1.410663 2.445989 2.816374 2.428607 1.388648 7 C 1.464251 2.422039 3.719784 4.236633 3.774699 8 C 2.422040 1.464251 2.538205 3.774699 4.236633 9 H 3.430884 2.166202 1.088359 2.155842 3.418367 10 H 3.893742 3.413276 2.153622 1.089174 2.162582 11 H 3.413276 3.893742 3.407684 2.162582 1.089174 12 H 2.166202 3.430884 3.904636 3.418367 2.155842 13 S 2.662697 2.662693 3.799777 4.644306 4.644308 14 O 3.203965 3.203964 3.930951 4.523328 4.523328 15 O 3.870912 3.870906 5.082519 6.031721 6.031725 16 H 3.380875 2.173821 2.735816 4.086708 4.833964 17 H 2.848032 2.186903 3.358833 4.567301 4.916272 18 H 2.186903 2.848032 4.230175 4.916272 4.567302 19 H 2.173821 3.380873 4.561133 4.833964 4.086710 6 7 8 9 10 6 C 0.000000 7 C 2.538205 0.000000 8 C 3.719785 2.625472 0.000000 9 H 3.904636 4.574156 2.795423 0.000000 10 H 3.407684 5.321741 4.671128 2.489811 0.000000 11 H 2.153622 4.671128 5.321741 4.308475 2.476314 12 H 1.088359 2.795424 4.574157 4.992822 4.308475 13 S 3.799784 2.050721 2.050709 4.314470 5.606795 14 O 3.930952 2.974303 2.974301 4.426358 5.349480 15 O 5.082528 2.878487 2.878472 5.476940 6.996758 16 H 4.561134 3.688109 1.088906 2.560817 4.805084 17 H 4.230175 2.713808 1.095610 3.602405 5.491486 18 H 3.358834 1.095609 2.713808 4.969916 5.997551 19 H 2.735817 1.088906 3.688108 5.492716 5.899141 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 S 5.606798 4.314480 0.000000 14 O 5.349480 4.426358 1.445550 0.000000 15 O 6.996763 5.476955 1.441708 2.497785 0.000000 16 H 5.899141 5.492717 2.709653 3.360435 3.375188 17 H 5.997550 4.969917 2.523269 3.753545 2.896163 18 H 5.491488 3.602407 2.523276 3.753545 2.896174 19 H 4.805085 2.560819 2.709663 3.360432 3.375206 16 17 18 19 16 H 0.000000 17 H 1.767452 0.000000 18 H 3.771963 2.347918 0.000000 19 H 4.729217 3.771963 1.767452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803178 0.7205761 0.6695315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9135814806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404733428882E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328303 -0.000068370 0.008744677 2 6 -0.000328364 0.000068235 0.008744689 3 6 0.002330216 -0.000039072 -0.004493004 4 6 -0.001763982 0.002809737 -0.001690100 5 6 -0.001763924 -0.002809738 -0.001690135 6 6 0.002330329 0.000039045 -0.004493046 7 6 0.026875619 -0.020925504 0.029047280 8 6 0.026874903 0.020924771 0.029047117 9 1 0.000019732 0.000010779 -0.000133940 10 1 0.000152781 -0.000129472 0.000004190 11 1 0.000152785 0.000129478 0.000004185 12 1 0.000019743 -0.000010784 -0.000133943 13 16 -0.045254006 0.000001191 -0.053169309 14 8 -0.000581105 -0.000000312 -0.018035825 15 8 -0.010654236 0.000000119 0.001613048 16 1 0.002303034 0.001750204 0.003070400 17 1 -0.001344155 -0.001509032 0.000246653 18 1 -0.001344196 0.001509004 0.000246622 19 1 0.002303128 -0.001750280 0.003070441 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169309 RMS 0.012978071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000944726 Current lowest Hessian eigenvalue = 0.0004007039 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994314 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68697 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725341 0.708901 -0.628963 2 6 0 -0.725337 -0.708897 -0.628965 3 6 0 -1.827940 -1.408258 -0.102928 4 6 0 -2.906143 -0.703589 0.422483 5 6 0 -2.906147 0.703577 0.422486 6 6 0 -1.827949 1.408254 -0.102924 7 6 0 0.598176 1.303478 -0.862304 8 6 0 0.598184 -1.303467 -0.862306 9 1 0 -1.819991 -2.496414 -0.087099 10 1 0 -3.753239 -1.238843 0.849401 11 1 0 -3.753246 1.238824 0.849405 12 1 0 -1.820005 2.496410 -0.087092 13 16 0 1.674522 0.000000 0.247538 14 8 0 1.384600 0.000004 1.664936 15 8 0 3.050162 -0.000003 -0.186768 16 1 0 0.695363 -2.355306 -0.594222 17 1 0 1.007361 -1.181955 -1.872969 18 1 0 1.007356 1.181971 -1.872966 19 1 0 0.695353 2.355315 -0.594214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444341 1.407678 0.000000 4 C 2.802957 2.421051 1.391092 0.000000 5 C 2.421051 2.802956 2.428670 1.407165 0.000000 6 C 1.407678 2.444341 2.816513 2.428670 1.391092 7 C 1.469580 2.419874 3.717016 4.237835 3.780323 8 C 2.419875 1.469581 2.544349 3.780323 4.237835 9 H 3.430149 2.164972 1.088300 2.157226 3.417507 10 H 3.891971 3.410953 2.154624 1.089186 2.161669 11 H 3.410953 3.891970 3.408927 2.161669 1.089186 12 H 2.164972 3.430149 3.904709 3.417507 2.157226 13 S 2.651441 2.651437 3.791208 4.637687 4.637689 14 O 3.196304 3.196304 3.927972 4.522080 4.522080 15 O 3.866846 3.866840 5.078000 6.028580 6.028584 16 H 3.377717 2.174915 2.739586 4.090563 4.833356 17 H 2.850464 2.184851 3.350104 4.562176 4.913236 18 H 2.184851 2.850464 4.228620 4.913237 4.562177 19 H 2.174915 3.377715 4.557724 4.833356 4.090564 6 7 8 9 10 6 C 0.000000 7 C 2.544350 0.000000 8 C 3.717017 2.606946 0.000000 9 H 3.904709 4.570302 2.805643 0.000000 10 H 3.408927 5.322418 4.676429 2.489170 0.000000 11 H 2.154624 4.676430 5.322419 4.308889 2.477667 12 H 1.088300 2.805644 4.570302 4.992825 4.308889 13 S 3.791214 2.022209 2.022198 4.307631 5.599782 14 O 3.927972 2.950331 2.950329 4.423928 5.347638 15 O 5.078009 2.857910 2.857895 5.473608 6.992469 16 H 4.557725 3.669879 1.089806 2.569842 4.808388 17 H 4.228620 2.714085 1.097101 3.593195 5.484327 18 H 3.350105 1.097101 2.714086 4.971290 5.994571 19 H 2.739587 1.089805 3.669878 5.488478 5.898471 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 S 5.599785 4.307640 0.000000 14 O 5.347637 4.423928 1.446745 0.000000 15 O 6.992474 5.473622 1.442569 2.490563 0.000000 16 H 5.898470 5.488480 2.686034 3.335615 3.355375 17 H 5.994570 4.971291 2.517672 3.749148 2.900572 18 H 5.484329 3.593197 2.517679 3.749148 2.900583 19 H 4.808390 2.569845 2.686043 3.335612 3.355393 16 17 18 19 16 H 0.000000 17 H 1.763317 0.000000 18 H 3.774235 2.363927 0.000000 19 H 4.710620 3.774234 1.763318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980226 0.7226895 0.6708738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2663573198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462328749408E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000714411 0.000224854 0.009008507 2 6 0.000714329 -0.000225001 0.009008504 3 6 0.002061694 -0.000268430 -0.004202855 4 6 -0.001573944 0.002363151 -0.002010346 5 6 -0.001573887 -0.002363143 -0.002010383 6 6 0.002061815 0.000268393 -0.004202901 7 6 0.024994646 -0.019555210 0.028291542 8 6 0.024993882 0.019554422 0.028291303 9 1 -0.000000563 -0.000011439 -0.000156972 10 1 0.000134510 -0.000120169 -0.000031294 11 1 0.000134516 0.000120176 -0.000031300 12 1 -0.000000550 0.000011435 -0.000156976 13 16 -0.043065077 0.000001217 -0.051505411 14 8 -0.001258513 -0.000000290 -0.018446546 15 8 -0.010745110 0.000000143 0.000900893 16 1 0.002251594 0.001667103 0.003095793 17 1 -0.001047704 -0.001450104 0.000531315 18 1 -0.001047734 0.001450069 0.000531296 19 1 0.002251686 -0.001667179 0.003095833 ------------------------------------------------------------------- Cartesian Forces: Max 0.051505411 RMS 0.012463357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93124 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724793 0.709046 -0.624587 2 6 0 -0.724789 -0.709042 -0.624589 3 6 0 -1.827003 -1.408434 -0.104867 4 6 0 -2.906849 -0.702554 0.421443 5 6 0 -2.906853 0.702542 0.421445 6 6 0 -1.827012 1.408430 -0.104863 7 6 0 0.609661 1.294524 -0.848964 8 6 0 0.609668 -1.294513 -0.848965 9 1 0 -1.820045 -2.496534 -0.088071 10 1 0 -3.752532 -1.239491 0.849099 11 1 0 -3.752539 1.239472 0.849104 12 1 0 -1.820060 2.496530 -0.088063 13 16 0 1.667017 0.000000 0.238477 14 8 0 1.384020 0.000004 1.658272 15 8 0 3.046313 -0.000003 -0.186588 16 1 0 0.707936 -2.346120 -0.576548 17 1 0 1.002314 -1.190066 -1.869666 18 1 0 1.002309 1.190081 -1.869663 19 1 0 0.707925 2.346129 -0.576539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443092 1.405039 0.000000 4 C 2.801457 2.419837 1.393319 0.000000 5 C 2.419837 2.801457 2.428847 1.405096 0.000000 6 C 1.405040 2.443092 2.816864 2.428848 1.393319 7 C 1.474413 2.417721 3.714430 4.238879 3.785532 8 C 2.417722 1.474414 2.550300 3.785532 4.238879 9 H 3.429748 2.163923 1.088252 2.158498 3.416847 10 H 3.890469 3.408865 2.155517 1.089206 2.160914 11 H 3.408865 3.890469 3.410155 2.160914 1.089206 12 H 2.163923 3.429748 3.905006 3.416847 2.158498 13 S 2.639770 2.639765 3.782823 4.631125 4.631127 14 O 3.187676 3.187676 3.924669 4.520497 4.520497 15 O 3.862102 3.862096 5.073417 6.025232 6.025235 16 H 3.374768 2.176013 2.743657 4.094382 4.832911 17 H 2.853024 2.182770 3.341742 4.557237 4.910473 18 H 2.182771 2.853024 4.227504 4.910473 4.557238 19 H 2.176012 3.374766 4.554677 4.832911 4.094384 6 7 8 9 10 6 C 0.000000 7 C 2.550300 0.000000 8 C 3.714431 2.589037 0.000000 9 H 3.905006 4.566678 2.815550 0.000000 10 H 3.410155 5.322910 4.681372 2.488564 0.000000 11 H 2.155517 4.681372 5.322910 4.309358 2.478963 12 H 1.088252 2.815551 4.566679 4.993064 4.309358 13 S 3.782829 1.994072 1.994062 4.301037 5.592916 14 O 3.924670 2.926029 2.926027 4.421363 5.345584 15 O 5.073426 2.837572 2.837558 5.470266 6.988080 16 H 4.554678 3.652144 1.090754 2.579132 4.811743 17 H 4.227504 2.714626 1.098594 3.584223 5.477471 18 H 3.341743 1.098594 2.714627 4.973015 5.991911 19 H 2.743659 1.090754 3.652142 5.484580 5.897863 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 S 5.592919 4.301046 0.000000 14 O 5.345584 4.421364 1.447724 0.000000 15 O 6.988085 5.470280 1.443307 2.483289 0.000000 16 H 5.897863 5.484581 2.662402 3.309956 3.335317 17 H 5.991910 4.973016 2.510449 3.742768 2.902917 18 H 5.477472 3.584225 2.510455 3.742768 2.902928 19 H 4.811745 2.579135 2.662410 3.309952 3.335334 16 17 18 19 16 H 0.000000 17 H 1.759339 0.000000 18 H 3.776708 2.380147 0.000000 19 H 4.692249 3.776706 1.759340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160084 0.7248893 0.6722092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6304651655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517104601673E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001618294 0.000403012 0.009195098 2 6 0.001618188 -0.000403170 0.009195079 3 6 0.001820664 -0.000463834 -0.003859299 4 6 -0.001362770 0.001929929 -0.002326404 5 6 -0.001362711 -0.001929913 -0.002326447 6 6 0.001820800 0.000463791 -0.003859344 7 6 0.022736491 -0.017650438 0.027039039 8 6 0.022735694 0.017649611 0.027038729 9 1 -0.000017414 -0.000030576 -0.000182699 10 1 0.000112383 -0.000107341 -0.000074298 11 1 0.000112389 0.000107348 -0.000074304 12 1 -0.000017400 0.000030571 -0.000182703 13 16 -0.040023196 0.000001221 -0.048860935 14 8 -0.001966359 -0.000000265 -0.018488110 15 8 -0.010586181 0.000000170 0.000086344 16 1 0.002146693 0.001544194 0.003081093 17 1 -0.000766164 -0.001400078 0.000759018 18 1 -0.000766182 0.001400038 0.000759013 19 1 0.002146780 -0.001544270 0.003081130 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860935 RMS 0.011727127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17551 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723777 0.709272 -0.619820 2 6 0 -0.723773 -0.709268 -0.619822 3 6 0 -1.826115 -1.408713 -0.106758 4 6 0 -2.907496 -0.701661 0.420167 5 6 0 -2.907500 0.701649 0.420169 6 6 0 -1.826124 1.408709 -0.106754 7 6 0 0.620729 1.286027 -0.835426 8 6 0 0.620736 -1.286017 -0.835428 9 1 0 -1.820196 -2.496768 -0.089275 10 1 0 -3.751920 -1.240098 0.848490 11 1 0 -3.751927 1.240080 0.848494 12 1 0 -1.820210 2.496764 -0.089268 13 16 0 1.659635 0.000000 0.229361 14 8 0 1.383121 0.000004 1.651185 15 8 0 3.042296 -0.000003 -0.186727 16 1 0 0.720613 -2.337140 -0.557809 17 1 0 0.998522 -1.198510 -1.864876 18 1 0 0.998516 1.198525 -1.864873 19 1 0 0.720603 2.337148 -0.557800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402718 0.000000 4 C 2.800166 2.418735 1.395334 0.000000 5 C 2.418735 2.800166 2.429130 1.403309 0.000000 6 C 1.402718 2.442180 2.817422 2.429130 1.395334 7 C 1.478793 2.415652 3.712093 4.239786 3.790306 8 C 2.415653 1.478794 2.555993 3.790305 4.239786 9 H 3.429622 2.163049 1.088211 2.159667 3.416377 10 H 3.889168 3.406963 2.156306 1.089233 2.160297 11 H 3.406963 3.889168 3.411358 2.160297 1.089233 12 H 2.163049 3.429621 3.905521 3.416377 2.159667 13 S 2.627703 2.627699 3.774639 4.624653 4.624655 14 O 3.177978 3.177978 3.920976 4.518532 4.518532 15 O 3.856675 3.856670 5.068756 6.021683 6.021686 16 H 3.372052 2.177169 2.747954 4.098097 4.832585 17 H 2.855890 2.180783 3.333727 4.552499 4.908058 18 H 2.180783 2.855889 4.226961 4.908058 4.552500 19 H 2.177169 3.372050 4.551999 4.832585 4.098099 6 7 8 9 10 6 C 0.000000 7 C 2.555994 0.000000 8 C 3.712093 2.572043 0.000000 9 H 3.905521 4.563375 2.825033 0.000000 10 H 3.411358 5.323246 4.685917 2.488008 0.000000 11 H 2.156306 4.685918 5.323246 4.309876 2.480178 12 H 1.088211 2.825035 4.563376 4.993532 4.309876 13 S 3.774645 1.966459 1.966450 4.294718 5.586241 14 O 3.920976 2.901436 2.901435 4.418633 5.343297 15 O 5.068765 2.817564 2.817551 5.466915 6.983615 16 H 4.552000 3.635160 1.091746 2.588574 4.815053 17 H 4.226962 2.715772 1.100064 3.575388 5.470903 18 H 3.333729 1.100064 2.715773 4.975246 5.989646 19 H 2.747956 1.091745 3.635158 5.481051 5.897272 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 S 5.586244 4.294726 0.000000 14 O 5.343297 4.418633 1.448463 0.000000 15 O 6.983621 5.466929 1.443912 2.476042 0.000000 16 H 5.897271 5.481053 2.638868 3.283415 3.315135 17 H 5.989646 4.975247 2.501864 3.734573 2.903380 18 H 5.470904 3.575390 2.501870 3.734573 2.903391 19 H 4.815055 2.588578 2.638875 3.283411 3.315151 16 17 18 19 16 H 0.000000 17 H 1.755601 0.000000 18 H 3.779759 2.397035 0.000000 19 H 4.674289 3.779757 1.755602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342149 0.7271801 0.6735305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0045959510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568188768724E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002362542 0.000494020 0.009297594 2 6 0.002362408 -0.000494193 0.009297558 3 6 0.001613496 -0.000618497 -0.003474065 4 6 -0.001143696 0.001528167 -0.002630227 5 6 -0.001143631 -0.001528144 -0.002630273 6 6 0.001613648 0.000618450 -0.003474111 7 6 0.020166591 -0.015264797 0.025324913 8 6 0.020165785 0.015263951 0.025324540 9 1 -0.000030592 -0.000046045 -0.000209764 10 1 0.000086676 -0.000091780 -0.000124456 11 1 0.000086683 0.000091789 -0.000124464 12 1 -0.000030576 0.000046040 -0.000209769 13 16 -0.036202626 0.000001200 -0.045314574 14 8 -0.002682093 -0.000000238 -0.018141704 15 8 -0.010173372 0.000000195 -0.000814339 16 1 0.001990415 0.001385440 0.003026991 17 1 -0.000516076 -0.001366044 0.000924562 18 1 -0.000516081 0.001365998 0.000924568 19 1 0.001990496 -0.001385514 0.003027022 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314574 RMS 0.010791929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41978 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722288 0.709553 -0.614568 2 6 0 -0.722285 -0.709550 -0.614569 3 6 0 -1.825251 -1.409095 -0.108601 4 6 0 -2.908081 -0.700898 0.418602 5 6 0 -2.908085 0.700886 0.418605 6 6 0 -1.825259 1.409090 -0.108597 7 6 0 0.631331 1.278182 -0.821685 8 6 0 0.631338 -1.278172 -0.821687 9 1 0 -1.820437 -2.497116 -0.090777 10 1 0 -3.751435 -1.240652 0.847461 11 1 0 -3.751442 1.240633 0.847465 12 1 0 -1.820451 2.497111 -0.090770 13 16 0 1.652431 0.000000 0.220212 14 8 0 1.381836 0.000004 1.643653 15 8 0 3.038125 -0.000003 -0.187277 16 1 0 0.733284 -2.328486 -0.537777 17 1 0 0.995889 -1.207605 -1.858698 18 1 0 0.995883 1.207620 -1.858695 19 1 0 0.733274 2.328493 -0.537768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400679 0.000000 4 C 2.799018 2.417690 1.397142 0.000000 5 C 2.417690 2.799017 2.429504 1.401783 0.000000 6 C 1.400680 2.441556 2.818185 2.429504 1.397142 7 C 1.482742 2.413763 3.710086 4.240579 3.794609 8 C 2.413764 1.482742 2.561340 3.794608 4.240579 9 H 3.429725 2.162334 1.088178 2.160749 3.416088 10 H 3.888002 3.405195 2.156991 1.089266 2.159797 11 H 3.405196 3.888001 3.412526 2.159797 1.089266 12 H 2.162334 3.429725 3.906250 3.416088 2.160749 13 S 2.615265 2.615262 3.766688 4.618320 4.618322 14 O 3.167074 3.167074 3.916805 4.516127 4.516127 15 O 3.850552 3.850547 5.064006 6.017948 6.017952 16 H 3.369609 2.178424 2.752376 4.101614 4.832320 17 H 2.859281 2.178998 3.325999 4.547948 4.906063 18 H 2.178999 2.859281 4.227153 4.906063 4.547949 19 H 2.178423 3.369608 4.549703 4.832321 4.101616 6 7 8 9 10 6 C 0.000000 7 C 2.561341 0.000000 8 C 3.710087 2.556354 0.000000 9 H 3.906250 4.560512 2.833947 0.000000 10 H 3.412526 5.323459 4.690007 2.487518 0.000000 11 H 2.156991 4.690008 5.323459 4.310434 2.481285 12 H 1.088178 2.833949 4.560513 4.994227 4.310435 13 S 3.766693 1.939572 1.939564 4.288719 5.579823 14 O 3.916806 2.876610 2.876610 4.415700 5.340751 15 O 5.064014 2.798014 2.798002 5.463561 6.979113 16 H 4.549704 3.619261 1.092775 2.598025 4.818191 17 H 4.227153 2.717983 1.101484 3.566521 5.464565 18 H 3.326000 1.101484 2.717984 4.978178 5.987849 19 H 2.752378 1.092774 3.619259 5.477933 5.896632 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 S 5.579826 4.288727 0.000000 14 O 5.340751 4.415701 1.448933 0.000000 15 O 6.979118 5.463575 1.444366 2.468926 0.000000 16 H 5.896632 5.477934 2.615574 3.255936 3.294992 17 H 5.987849 4.978179 2.492232 3.724746 2.902185 18 H 5.464566 3.566523 2.492238 3.724746 2.902196 19 H 4.818194 2.598029 2.615580 3.255932 3.295007 16 17 18 19 16 H 0.000000 17 H 1.752189 0.000000 18 H 3.783890 2.415224 0.000000 19 H 4.656979 3.783888 1.752190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525508 0.7295676 0.6748267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3868044968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614819491357E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934566 0.000523547 0.009302984 2 6 0.002934409 -0.000523734 0.009302928 3 6 0.001440789 -0.000728379 -0.003055082 4 6 -0.000930644 0.001169824 -0.002913271 5 6 -0.000930573 -0.001169791 -0.002913322 6 6 0.001440957 0.000728324 -0.003055127 7 6 0.017348684 -0.012469525 0.023190392 8 6 0.017347891 0.012468687 0.023189976 9 1 -0.000040196 -0.000057432 -0.000236362 10 1 0.000057385 -0.000074311 -0.000181245 11 1 0.000057393 0.000074321 -0.000181254 12 1 -0.000040179 0.000057427 -0.000236367 13 16 -0.031688206 0.000001152 -0.040962223 14 8 -0.003378752 -0.000000210 -0.017390188 15 8 -0.009504238 0.000000219 -0.001781567 16 1 0.001785382 0.001195874 0.002932992 17 1 -0.000310066 -0.001351592 0.001026852 18 1 -0.000310060 0.001351541 0.001026869 19 1 0.001785456 -0.001195942 0.002933017 ------------------------------------------------------------------- Cartesian Forces: Max 0.040962223 RMS 0.009685061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616079 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66402 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720309 0.709875 -0.608707 2 6 0 -0.720306 -0.709872 -0.608708 3 6 0 -1.824382 -1.409578 -0.110394 4 6 0 -2.908609 -0.700253 0.416677 5 6 0 -2.908612 0.700241 0.416679 6 6 0 -1.824390 1.409573 -0.110390 7 6 0 0.641383 1.271251 -0.807739 8 6 0 0.641389 -1.271242 -0.807741 9 1 0 -1.820768 -2.497576 -0.092653 10 1 0 -3.751126 -1.241137 0.845854 11 1 0 -3.751133 1.241118 0.845858 12 1 0 -1.820782 2.497572 -0.092646 13 16 0 1.645493 0.000001 0.211064 14 8 0 1.380074 0.000004 1.635657 15 8 0 3.033823 -0.000003 -0.188365 16 1 0 0.745779 -2.320318 -0.516163 17 1 0 0.994280 -1.217782 -1.851208 18 1 0 0.994274 1.217796 -1.851205 19 1 0 0.745771 2.320325 -0.516153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441183 1.398889 0.000000 4 C 2.797951 2.416646 1.398746 0.000000 5 C 2.416646 2.797950 2.429958 1.400495 0.000000 6 C 1.398889 2.441182 2.819151 2.429958 1.398746 7 C 1.486258 2.412189 3.708521 4.241281 3.798383 8 C 2.412190 1.486258 2.566215 3.798382 4.241280 9 H 3.430024 2.161762 1.088149 2.161755 3.415971 10 H 3.886907 3.403508 2.157573 1.089304 2.159391 11 H 3.403508 3.886906 3.413645 2.159391 1.089304 12 H 2.161763 3.430024 3.907191 3.415971 2.161755 13 S 2.602492 2.602489 3.759026 4.612209 4.612211 14 O 3.154789 3.154789 3.912052 4.513210 4.513210 15 O 3.843712 3.843707 5.059164 6.014060 6.014064 16 H 3.367499 2.179795 2.756778 4.104796 4.832034 17 H 2.863475 2.177517 3.318445 4.543531 4.904558 18 H 2.177517 2.863474 4.228278 4.904558 4.543532 19 H 2.179795 3.367498 4.547802 4.832034 4.104798 6 7 8 9 10 6 C 0.000000 7 C 2.566216 0.000000 8 C 3.708522 2.542493 0.000000 9 H 3.907191 4.558244 2.842087 0.000000 10 H 3.413645 5.323588 4.693556 2.487110 0.000000 11 H 2.157574 4.693558 5.323588 4.311026 2.482255 12 H 1.088149 2.842090 4.558246 4.995148 4.311026 13 S 3.759031 1.913707 1.913700 4.283117 5.573766 14 O 3.912053 2.851651 2.851652 4.412522 5.337924 15 O 5.059172 2.779115 2.779104 5.460228 6.974637 16 H 4.547803 3.604897 1.093836 2.607287 4.820983 17 H 4.228279 2.721883 1.102820 3.557370 5.458348 18 H 3.318446 1.102820 2.721885 4.982063 5.986593 19 H 2.756781 1.093835 3.604896 5.475276 5.895859 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 S 5.573769 4.283125 0.000000 14 O 5.337923 4.412522 1.449107 0.000000 15 O 6.974642 5.460241 1.444647 2.462102 0.000000 16 H 5.895858 5.475278 2.592725 3.227468 3.275127 17 H 5.986593 4.982064 2.481942 3.713498 2.899615 18 H 5.458349 3.557372 2.481948 3.713498 2.899626 19 H 4.820986 2.607291 2.592731 3.227463 3.275142 16 17 18 19 16 H 0.000000 17 H 1.749196 0.000000 18 H 3.789768 2.435578 0.000000 19 H 4.640644 3.789766 1.749196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708711 0.7320563 0.6760802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7739316849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656381793894E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325385 0.000512638 0.009192439 2 6 0.003325212 -0.000512839 0.009192365 3 6 0.001298159 -0.000791027 -0.002608039 4 6 -0.000739095 0.000862208 -0.003165907 5 6 -0.000739017 -0.000862165 -0.003165964 6 6 0.001298348 0.000790967 -0.002608082 7 6 0.014359526 -0.009369324 0.020694656 8 6 0.014358775 0.009368525 0.020694220 9 1 -0.000046497 -0.000064391 -0.000260048 10 1 0.000024273 -0.000055831 -0.000243787 11 1 0.000024282 0.000055844 -0.000243798 12 1 -0.000046477 0.000064386 -0.000260053 13 16 -0.026597560 0.000001067 -0.035937530 14 8 -0.004021249 -0.000000182 -0.016222602 15 8 -0.008580906 0.000000242 -0.002789339 16 1 0.001535549 0.000982764 0.002797539 17 1 -0.000157168 -0.001356194 0.001068173 18 1 -0.000157153 0.001356140 0.001068196 19 1 0.001535614 -0.000982827 0.002797559 ------------------------------------------------------------------- Cartesian Forces: Max 0.035937530 RMS 0.008445089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90823 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717810 0.710229 -0.602088 2 6 0 -0.717806 -0.710225 -0.602090 3 6 0 -1.823479 -1.410163 -0.112123 4 6 0 -2.909091 -0.699716 0.414288 5 6 0 -2.909094 0.699704 0.414290 6 6 0 -1.823487 1.410158 -0.112119 7 6 0 0.650744 1.265594 -0.793604 8 6 0 0.650750 -1.265585 -0.793607 9 1 0 -1.821191 -2.498149 -0.094995 10 1 0 -3.751076 -1.241534 0.843438 11 1 0 -3.751082 1.241516 0.843442 12 1 0 -1.821205 2.498145 -0.094988 13 16 0 1.638957 0.000001 0.201976 14 8 0 1.377717 0.000004 1.627201 15 8 0 3.029443 -0.000003 -0.190175 16 1 0 0.757827 -2.312866 -0.492627 17 1 0 0.993495 -1.229614 -1.842467 18 1 0 0.993490 1.229628 -1.842464 19 1 0 0.757819 2.312873 -0.492618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441030 1.397316 0.000000 4 C 2.796905 2.415546 1.400142 0.000000 5 C 2.415546 2.796904 2.430475 1.399419 0.000000 6 C 1.397316 2.441030 2.820321 2.430475 1.400142 7 C 1.489311 2.411113 3.707542 4.241918 3.801538 8 C 2.411115 1.489312 2.570434 3.801537 4.241918 9 H 3.430493 2.161313 1.088124 2.162697 3.416016 10 H 3.885823 3.401847 2.158046 1.089346 2.159051 11 H 3.401847 3.885823 3.414697 2.159051 1.089346 12 H 2.161313 3.430492 3.908345 3.416016 2.162697 13 S 2.589457 2.589454 3.751757 4.606453 4.606455 14 O 3.140920 3.140920 3.906593 4.509710 4.509710 15 O 3.836144 3.836139 5.054255 6.010088 6.010091 16 H 3.365797 2.181269 2.760941 4.107436 4.831603 17 H 2.868814 2.176432 3.310896 4.539154 4.903614 18 H 2.176432 2.868814 4.230589 4.903614 4.539154 19 H 2.181268 3.365795 4.546303 4.831604 4.107438 6 7 8 9 10 6 C 0.000000 7 C 2.570435 0.000000 8 C 3.707543 2.531179 0.000000 9 H 3.908345 4.556783 2.849169 0.000000 10 H 3.414698 5.323684 4.696441 2.486804 0.000000 11 H 2.158046 4.696443 5.323684 4.311640 2.483049 12 H 1.088124 2.849172 4.556785 4.996294 4.311640 13 S 3.751761 1.889304 1.889298 4.278033 5.568243 14 O 3.906594 2.826748 2.826748 4.409052 5.334811 15 O 5.054263 2.761172 2.761161 5.456963 6.970308 16 H 4.546304 3.592691 1.094921 2.616061 4.823176 17 H 4.230590 2.728306 1.104028 3.547576 5.452081 18 H 3.310897 1.104027 2.728308 4.987223 5.985951 19 H 2.760944 1.094921 3.592690 5.473146 5.894827 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 S 5.568245 4.278040 0.000000 14 O 5.334811 4.409052 1.448969 0.000000 15 O 6.970313 5.456976 1.444727 2.455820 0.000000 16 H 5.894826 5.473148 2.570646 3.198016 3.255926 17 H 5.985951 4.987225 2.471502 3.701106 2.896049 18 H 5.452082 3.547578 2.471507 3.701106 2.896059 19 H 4.823179 2.616065 2.570650 3.198011 3.255940 16 17 18 19 16 H 0.000000 17 H 1.746723 0.000000 18 H 3.798271 2.459243 0.000000 19 H 4.625739 3.798270 1.746724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889354 0.7346440 0.6772617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1605439505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692477293637E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003527154 0.000476919 0.008942177 2 6 0.003526970 -0.000477133 0.008942090 3 6 0.001176718 -0.000804952 -0.002138624 4 6 -0.000587568 0.000609089 -0.003376661 5 6 -0.000587483 -0.000609036 -0.003376724 6 6 0.001176925 0.000804886 -0.002138660 7 6 0.011306748 -0.006126058 0.017931857 8 6 0.011306074 0.006125336 0.017931433 9 1 -0.000049782 -0.000066621 -0.000277478 10 1 -0.000012896 -0.000037361 -0.000310451 11 1 -0.000012886 0.000037375 -0.000310463 12 1 -0.000049760 0.000066615 -0.000277483 13 16 -0.021113196 0.000000939 -0.030440709 14 8 -0.004560843 -0.000000153 -0.014646354 15 8 -0.007418093 0.000000263 -0.003799804 16 1 0.001248289 0.000757110 0.002618633 17 1 -0.000062369 -0.001374097 0.001054273 18 1 -0.000062347 0.001374043 0.001054300 19 1 0.001248344 -0.000757164 0.002618647 ------------------------------------------------------------------- Cartesian Forces: Max 0.030440709 RMS 0.007130427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979219 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15237 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714761 0.710608 -0.594552 2 6 0 -0.714758 -0.710605 -0.594554 3 6 0 -1.822513 -1.410846 -0.113754 4 6 0 -2.909556 -0.699274 0.411307 5 6 0 -2.909560 0.699262 0.411309 6 6 0 -1.822521 1.410842 -0.113750 7 6 0 0.659198 1.261678 -0.779347 8 6 0 0.659203 -1.261670 -0.779350 9 1 0 -1.821712 -2.498829 -0.097889 10 1 0 -3.751420 -1.241819 0.839888 11 1 0 -3.751427 1.241801 0.839892 12 1 0 -1.821726 2.498825 -0.097882 13 16 0 1.633036 0.000001 0.193055 14 8 0 1.374633 0.000004 1.618349 15 8 0 3.025088 -0.000003 -0.192954 16 1 0 0.768980 -2.306444 -0.466860 17 1 0 0.993240 -1.243807 -1.832548 18 1 0 0.993234 1.243820 -1.832545 19 1 0 0.768973 2.306451 -0.466850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441075 1.395933 0.000000 4 C 2.795826 2.414337 1.401316 0.000000 5 C 2.414338 2.795826 2.431032 1.398537 0.000000 6 C 1.395933 2.441075 2.821688 2.431033 1.401316 7 C 1.491841 2.410768 3.707329 4.242522 3.803946 8 C 2.410769 1.491841 2.573750 3.803945 4.242522 9 H 3.431108 2.160965 1.088099 2.163581 3.416209 10 H 3.884699 3.400166 2.158399 1.089390 2.158751 11 H 3.400167 3.884698 3.415653 2.158751 1.089390 12 H 2.160965 3.431108 3.909703 3.416210 2.163581 13 S 2.576322 2.576320 3.745055 4.601278 4.601280 14 O 3.125293 3.125293 3.900311 4.505577 4.505577 15 O 3.827887 3.827882 5.049355 6.006172 6.006176 16 H 3.364580 2.182771 2.764529 4.109234 4.830850 17 H 2.875698 2.175819 3.303123 4.534668 4.903290 18 H 2.175819 2.875697 4.234375 4.903291 4.534669 19 H 2.182771 3.364578 4.545192 4.830851 4.109236 6 7 8 9 10 6 C 0.000000 7 C 2.573752 0.000000 8 C 3.707330 2.523348 0.000000 9 H 3.909703 4.556392 2.854801 0.000000 10 H 3.415653 5.323811 4.698502 2.486619 0.000000 11 H 2.158399 4.698504 5.323811 4.312256 2.483620 12 H 1.088099 2.854804 4.556394 4.997654 4.312256 13 S 3.745060 1.867017 1.867013 4.273650 5.563531 14 O 3.900311 2.802251 2.802253 4.405254 5.331468 15 O 5.049362 2.744654 2.744644 5.453864 6.966342 16 H 4.545193 3.583462 1.096018 2.623897 4.824421 17 H 4.234375 2.738297 1.105046 3.536676 5.445523 18 H 3.303124 1.105045 2.738298 4.994034 5.985987 19 H 2.764531 1.096018 3.583461 5.471608 5.893363 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 S 5.563533 4.273657 0.000000 14 O 5.331468 4.405254 1.448528 0.000000 15 O 6.966347 5.453877 1.444580 2.450473 0.000000 16 H 5.893363 5.471610 2.549857 3.167746 3.238011 17 H 5.985987 4.994035 2.461599 3.687983 2.892010 18 H 5.445524 3.536678 2.461603 3.687982 2.892020 19 H 4.824424 2.623902 2.549861 3.167740 3.238024 16 17 18 19 16 H 0.000000 17 H 1.744877 0.000000 18 H 3.810481 2.487627 0.000000 19 H 4.612895 3.810480 1.744878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063505 0.7373101 0.6783234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5372578167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723027844803E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003533969 0.000426381 0.008527498 2 6 0.003533783 -0.000426604 0.008527405 3 6 0.001063011 -0.000769910 -0.001656007 4 6 -0.000498202 0.000411107 -0.003532118 5 6 -0.000498110 -0.000411043 -0.003532183 6 6 0.001063233 0.000769842 -0.001656036 7 6 0.008348537 -0.002985285 0.015052507 8 6 0.008347972 0.002984674 0.015052131 9 1 -0.000050212 -0.000063918 -0.000284160 10 1 -0.000053923 -0.000020135 -0.000378147 11 1 -0.000053912 0.000020151 -0.000378160 12 1 -0.000050188 0.000063912 -0.000284164 13 16 -0.015524373 0.000000773 -0.024773507 14 8 -0.004928987 -0.000000128 -0.012711805 15 8 -0.006058999 0.000000279 -0.004755475 16 1 0.000938062 0.000535712 0.002395830 17 1 -0.000024896 -0.001392622 0.000995263 18 1 -0.000024871 0.001392571 0.000995289 19 1 0.000938107 -0.000535755 0.002395839 ------------------------------------------------------------------- Cartesian Forces: Max 0.024773507 RMS 0.005827837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39639 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711175 0.711006 -0.585994 2 6 0 -0.711172 -0.711003 -0.585996 3 6 0 -1.821473 -1.411611 -0.115216 4 6 0 -2.910069 -0.698919 0.407586 5 6 0 -2.910073 0.698907 0.407588 6 6 0 -1.821481 1.411607 -0.115213 7 6 0 0.666447 1.260020 -0.765125 8 6 0 0.666451 -1.260012 -0.765129 9 1 0 -1.822330 -2.499597 -0.101364 10 1 0 -3.752365 -1.241968 0.834791 11 1 0 -3.752371 1.241950 0.834795 12 1 0 -1.822344 2.499592 -0.101356 13 16 0 1.628036 0.000002 0.184484 14 8 0 1.370726 0.000004 1.609288 15 8 0 3.020947 -0.000002 -0.197003 16 1 0 0.778580 -2.301430 -0.438767 17 1 0 0.993094 -1.261049 -1.821588 18 1 0 0.993089 1.261062 -1.821584 19 1 0 0.778573 2.301436 -0.438757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441290 1.394724 0.000000 4 C 2.794678 2.412986 1.402246 0.000000 5 C 2.412986 2.794677 2.431596 1.397826 0.000000 6 C 1.394724 2.441289 2.823218 2.431597 1.402246 7 C 1.493769 2.411400 3.708064 4.243131 3.805469 8 C 2.411401 1.493769 2.575876 3.805468 4.243130 9 H 3.431836 2.160697 1.088074 2.164404 3.416525 10 H 3.883500 3.398443 2.158619 1.089435 2.158461 11 H 3.398443 3.883499 3.416471 2.158461 1.089435 12 H 2.160697 3.431836 3.911228 3.416525 2.164404 13 S 2.563410 2.563408 3.739196 4.597028 4.597029 14 O 3.107910 3.107910 3.893162 4.500866 4.500866 15 O 3.819108 3.819103 5.044637 6.002580 6.002583 16 H 3.363899 2.184146 2.767081 4.109804 4.829544 17 H 2.884480 2.175720 3.294869 4.529888 4.903607 18 H 2.175720 2.884479 4.239886 4.903607 4.529889 19 H 2.184146 3.363897 4.544407 4.829545 4.109806 6 7 8 9 10 6 C 0.000000 7 C 2.575878 0.000000 8 C 3.708065 2.520032 0.000000 9 H 3.911228 4.557335 2.858529 0.000000 10 H 3.416471 5.324056 4.699575 2.486574 0.000000 11 H 2.158619 4.699577 5.324055 4.312844 2.483918 12 H 1.088074 2.858532 4.557337 4.999189 4.312844 13 S 3.739199 1.847717 1.847713 4.270214 5.560045 14 O 3.893162 2.778757 2.778759 4.401130 5.328077 15 O 5.044644 2.730218 2.730209 5.451096 6.963105 16 H 4.544408 3.578129 1.097103 2.630179 4.824300 17 H 4.239886 2.752926 1.105804 3.524171 5.438390 18 H 3.294870 1.105804 2.752927 5.002829 5.986720 19 H 2.767084 1.097103 3.578128 5.470689 5.891267 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 S 5.560047 4.270220 0.000000 14 O 5.328077 4.401130 1.447852 0.000000 15 O 6.963109 5.451109 1.444207 2.446613 0.000000 16 H 5.891266 5.470691 2.531127 3.137159 3.222302 17 H 5.986720 5.002830 2.453105 3.674748 2.888201 18 H 5.438392 3.524174 2.453108 3.674747 2.888210 19 H 4.824303 2.630185 2.531129 3.137153 3.222314 16 17 18 19 16 H 0.000000 17 H 1.743732 0.000000 18 H 3.827472 2.522111 0.000000 19 H 4.602865 3.827471 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225355 0.7399928 0.6791929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8891915678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748378895562E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003348841 0.000366410 0.007934890 2 6 0.003348665 -0.000366634 0.007934809 3 6 0.000940147 -0.000689020 -0.001177859 4 6 -0.000494162 0.000265680 -0.003618967 5 6 -0.000494062 -0.000265606 -0.003619030 6 6 0.000940374 0.000688950 -0.001177877 7 6 0.005699085 -0.000278886 0.012275227 8 6 0.005698662 0.000278418 0.012274937 9 1 -0.000047766 -0.000056437 -0.000274823 10 1 -0.000097365 -0.000005612 -0.000441527 11 1 -0.000097354 0.000005628 -0.000441539 12 1 -0.000047740 0.000056431 -0.000274826 13 16 -0.010252806 0.000000563 -0.019353023 14 8 -0.005037492 -0.000000101 -0.010548807 15 8 -0.004598588 0.000000292 -0.005573660 16 1 0.000630850 0.000341517 0.002134530 17 1 -0.000035099 -0.001391569 0.000906494 18 1 -0.000035074 0.001391527 0.000906517 19 1 0.000630884 -0.000341550 0.002134535 ------------------------------------------------------------------- Cartesian Forces: Max 0.019353023 RMS 0.004649389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843130 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64026 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707166 0.711406 -0.576476 2 6 0 -0.707163 -0.711403 -0.576478 3 6 0 -1.820385 -1.412415 -0.116404 4 6 0 -2.910752 -0.698640 0.403015 5 6 0 -2.910755 0.698628 0.403017 6 6 0 -1.820392 1.412411 -0.116400 7 6 0 0.672201 1.260947 -0.751192 8 6 0 0.672205 -1.260940 -0.751196 9 1 0 -1.823025 -2.500403 -0.105281 10 1 0 -3.754170 -1.241966 0.827749 11 1 0 -3.754177 1.241949 0.827753 12 1 0 -1.823039 2.500398 -0.105274 13 16 0 1.624298 0.000002 0.176511 14 8 0 1.366050 0.000004 1.600372 15 8 0 3.017298 -0.000002 -0.202578 16 1 0 0.785888 -2.298109 -0.408754 17 1 0 0.992557 -1.281637 -1.809839 18 1 0 0.992552 1.281649 -1.809835 19 1 0 0.785881 2.298114 -0.408744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441626 1.393682 0.000000 4 C 2.793461 2.411509 1.402915 0.000000 5 C 2.411509 2.793460 2.432120 1.397268 0.000000 6 C 1.393683 2.441626 2.824826 2.432120 1.402915 7 C 1.495050 2.413159 3.709826 4.243786 3.806044 8 C 2.413160 1.495049 2.576608 3.806043 4.243786 9 H 3.432620 2.160485 1.088048 2.165147 3.416917 10 H 3.882235 3.396705 2.158704 1.089476 2.158160 11 H 3.396706 3.882234 3.417108 2.158160 1.089476 12 H 2.160486 3.432620 3.912830 3.416917 2.165147 13 S 2.551237 2.551235 3.734510 4.594136 4.594137 14 O 3.089172 3.089173 3.885308 4.495865 4.495865 15 O 3.810187 3.810183 5.040388 5.999717 5.999720 16 H 3.363706 2.185170 2.768136 4.108821 4.827481 17 H 2.895248 2.176096 3.285950 4.524646 4.904490 18 H 2.176096 2.895247 4.247153 4.904491 4.524647 19 H 2.185170 3.363704 4.543799 4.827482 4.108823 6 7 8 9 10 6 C 0.000000 7 C 2.576610 0.000000 8 C 3.709826 2.521888 0.000000 9 H 3.912830 4.559727 2.860008 0.000000 10 H 3.417109 5.324509 4.699598 2.486670 0.000000 11 H 2.158704 4.699600 5.324508 4.313362 2.483915 12 H 1.088048 2.860012 4.559728 5.000801 4.313362 13 S 3.734513 1.832241 1.832238 4.267959 5.558284 14 O 3.885307 2.757038 2.757040 4.396759 5.325044 15 O 5.040395 2.718538 2.718530 5.448871 6.961094 16 H 4.543800 3.577299 1.098139 2.634283 4.822500 17 H 4.247153 2.772742 1.106246 3.509760 5.430457 18 H 3.285951 1.106246 2.772743 5.013671 5.988060 19 H 2.768139 1.098139 3.577299 5.470306 5.888391 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 S 5.558286 4.267964 0.000000 14 O 5.325044 4.396759 1.447090 0.000000 15 O 6.961098 5.448883 1.443660 2.444840 0.000000 16 H 5.888390 5.470308 2.515309 3.107168 3.209828 17 H 5.988059 5.013672 2.446893 3.662190 2.885386 18 H 5.430458 3.509762 2.446895 3.662189 2.885395 19 H 4.822503 2.634288 2.515311 3.107162 3.209839 16 17 18 19 16 H 0.000000 17 H 1.743264 0.000000 18 H 3.849729 2.563286 0.000000 19 H 4.596223 3.849727 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368468 0.7425721 0.6797813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1977117110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769292383304E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998154 0.000300663 0.007183615 2 6 0.002998004 -0.000300875 0.007183545 3 6 0.000792259 -0.000572531 -0.000732893 4 6 -0.000589463 0.000166380 -0.003630569 5 6 -0.000589364 -0.000166300 -0.003630625 6 6 0.000792481 0.000572463 -0.000732901 7 6 0.003578766 0.001659765 0.009847026 8 6 0.003578473 -0.001660102 0.009846830 9 1 -0.000042514 -0.000045314 -0.000245569 10 1 -0.000139780 0.000004881 -0.000493202 11 1 -0.000139768 -0.000004863 -0.000493213 12 1 -0.000042486 0.000045309 -0.000245571 13 16 -0.005782219 0.000000379 -0.014632166 14 8 -0.004801472 -0.000000089 -0.008380755 15 8 -0.003192431 0.000000291 -0.006159026 16 1 0.000363184 0.000197250 0.001850931 17 1 -0.000072524 -0.001348288 0.000806798 18 1 -0.000072507 0.001348254 0.000806814 19 1 0.000363206 -0.000197273 0.001850931 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632166 RMS 0.003695084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003449926 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88404 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702970 0.711782 -0.566272 2 6 0 -0.702967 -0.711780 -0.566275 3 6 0 -1.819329 -1.413192 -0.117204 4 6 0 -2.911788 -0.698424 0.397566 5 6 0 -2.911791 0.698412 0.397567 6 6 0 -1.819336 1.413187 -0.117200 7 6 0 0.676375 1.264273 -0.737767 8 6 0 0.676379 -1.264267 -0.737771 9 1 0 -1.823749 -2.501174 -0.109272 10 1 0 -3.757081 -1.241833 0.818545 11 1 0 -3.757087 1.241816 0.818548 12 1 0 -1.823762 2.501169 -0.109265 13 16 0 1.622036 0.000002 0.169349 14 8 0 1.360927 0.000004 1.592009 15 8 0 3.014397 -0.000002 -0.209762 16 1 0 0.790504 -2.296419 -0.377736 17 1 0 0.991229 -1.305077 -1.797613 18 1 0 0.991224 1.305089 -1.797609 19 1 0 0.790498 2.296424 -0.377726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.442014 1.392805 0.000000 4 C 2.792229 2.409991 1.403335 0.000000 5 C 2.409991 2.792228 2.432558 1.396836 0.000000 6 C 1.392805 2.442014 2.826379 2.432558 1.403335 7 C 1.495744 2.415943 3.712473 4.244535 3.805801 8 C 2.415944 1.495744 2.576012 3.805799 4.244534 9 H 3.433378 2.160309 1.088020 2.165784 3.417320 10 H 3.880970 3.395039 2.158674 1.089512 2.157843 11 H 3.395040 3.880969 3.417544 2.157843 1.089512 12 H 2.160309 3.433377 3.914371 3.417320 2.165784 13 S 2.540359 2.540357 3.731249 4.592977 4.592978 14 O 3.069931 3.069932 3.877184 4.491168 4.491168 15 O 3.801652 3.801648 5.036922 5.998025 5.998028 16 H 3.363821 2.185655 2.767525 4.106294 4.824635 17 H 2.907616 2.176809 3.276385 4.518891 4.905747 18 H 2.176809 2.907616 4.255822 4.905748 4.518892 19 H 2.185654 3.363819 4.543162 4.824636 4.106296 6 7 8 9 10 6 C 0.000000 7 C 2.576015 0.000000 8 C 3.712474 2.528540 0.000000 9 H 3.914371 4.563356 2.859299 0.000000 10 H 3.417544 5.325242 4.698743 2.486877 0.000000 11 H 2.158674 4.698745 5.325242 4.313770 2.483648 12 H 1.088020 2.859303 4.563358 5.002343 4.313771 13 S 3.731252 1.820855 1.820854 4.266960 5.558643 14 O 3.877184 2.737671 2.737674 4.392312 5.323007 15 O 5.036928 2.709894 2.709887 5.447350 6.960781 16 H 4.543162 3.580668 1.099085 2.635966 4.819105 17 H 4.255822 2.797136 1.106374 3.493601 5.421691 18 H 3.276386 1.106373 2.797137 5.026151 5.989781 19 H 2.767528 1.099085 3.580667 5.470220 5.884794 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 S 5.558644 4.266965 0.000000 14 O 5.323007 4.392312 1.446423 0.000000 15 O 6.960785 5.447361 1.443050 2.445474 0.000000 16 H 5.884793 5.470221 2.502858 3.078772 3.201164 17 H 5.989780 5.026152 2.443376 3.650952 2.884043 18 H 5.421692 3.493603 2.443378 3.650950 2.884051 19 H 4.819108 2.635971 2.502859 3.078765 3.201174 16 17 18 19 16 H 0.000000 17 H 1.743303 0.000000 18 H 3.876492 2.610166 0.000000 19 H 4.592844 3.876491 1.743303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489587 0.7448917 0.6800164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4486541227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786711932096E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539357 0.000234757 0.006338183 2 6 0.002539237 -0.000234951 0.006338128 3 6 0.000612739 -0.000438709 -0.000353132 4 6 -0.000774076 0.000103083 -0.003574921 5 6 -0.000773981 -0.000102998 -0.003574964 6 6 0.000612947 0.000438652 -0.000353133 7 6 0.002096274 0.002682748 0.007926621 8 6 0.002096094 -0.002682986 0.007926510 9 1 -0.000035258 -0.000032905 -0.000197520 10 1 -0.000176463 0.000010833 -0.000526653 11 1 -0.000176450 -0.000010815 -0.000526662 12 1 -0.000035230 0.000032900 -0.000197520 13 16 -0.002438777 0.000000235 -0.010894126 14 8 -0.004188941 -0.000000088 -0.006447206 15 8 -0.002007169 0.000000285 -0.006447593 16 1 0.000166831 0.000111921 0.001569992 17 1 -0.000111995 -0.001250657 0.000711999 18 1 -0.000111983 0.001250631 0.000712010 19 1 0.000166844 -0.000111936 0.001569988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010894126 RMS 0.002989988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197247 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12788 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698867 0.712114 -0.555729 2 6 0 -0.698864 -0.712112 -0.555732 3 6 0 -1.818423 -1.413876 -0.117550 4 6 0 -2.913400 -0.698256 0.391263 5 6 0 -2.913403 0.698244 0.391265 6 6 0 -1.818430 1.413871 -0.117546 7 6 0 0.679190 1.269280 -0.724861 8 6 0 0.679193 -1.269274 -0.724866 9 1 0 -1.824447 -2.501841 -0.112830 10 1 0 -3.761258 -1.241616 0.807191 11 1 0 -3.761264 1.241600 0.807194 12 1 0 -1.824459 2.501837 -0.112823 13 16 0 1.621215 0.000002 0.163048 14 8 0 1.355922 0.000003 1.584466 15 8 0 3.012345 -0.000001 -0.218445 16 1 0 0.792689 -2.295880 -0.346667 17 1 0 0.988996 -1.330214 -1.785112 18 1 0 0.988992 1.330226 -1.785108 19 1 0 0.792683 2.295884 -0.346658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442384 1.392080 0.000000 4 C 2.791074 2.408559 1.403558 0.000000 5 C 2.408560 2.791073 2.432884 1.396500 0.000000 6 C 1.392080 2.442383 2.827746 2.432884 1.403559 7 C 1.496022 2.419412 3.715673 4.245425 3.805068 8 C 2.419412 1.496021 2.574457 3.805066 4.245424 9 H 3.434035 2.160146 1.087993 2.166299 3.417673 10 H 3.879801 3.393551 2.158571 1.089542 2.157525 11 H 3.393552 3.879800 3.417796 2.157525 1.089542 12 H 2.160146 3.434035 3.915720 3.417673 2.166299 13 S 2.531111 2.531110 3.729463 4.593732 4.593733 14 O 3.051179 3.051180 3.869416 4.487583 4.487583 15 O 3.793938 3.793935 5.034436 5.997813 5.997815 16 H 3.363996 2.185580 2.765562 4.102686 4.821249 17 H 2.920851 2.177683 3.266400 4.512724 4.907136 18 H 2.177683 2.920850 4.265257 4.907137 4.512725 19 H 2.185580 3.363995 4.542321 4.821250 4.102689 6 7 8 9 10 6 C 0.000000 7 C 2.574459 0.000000 8 C 3.715673 2.538555 0.000000 9 H 3.915720 4.567728 2.856925 0.000000 10 H 3.417797 5.326290 4.697401 2.487136 0.000000 11 H 2.158571 4.697403 5.326289 4.314054 2.483216 12 H 1.087993 2.856929 4.567729 5.003678 4.314054 13 S 3.729465 1.812970 1.812969 4.267073 5.561255 14 O 3.869415 2.720666 2.720669 4.388028 5.322716 15 O 5.034442 2.703914 2.703907 5.446551 6.962417 16 H 4.542322 3.586960 1.099925 2.635621 4.814696 17 H 4.265257 2.824444 1.106262 3.476305 5.412283 18 H 3.266401 1.106261 2.824445 5.039513 5.991600 19 H 2.765564 1.099925 3.586959 5.470120 5.880787 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 S 5.561256 4.267077 0.000000 14 O 5.322716 4.388027 1.445964 0.000000 15 O 6.962420 5.446561 1.442492 2.448311 0.000000 16 H 5.880786 5.470121 2.493459 3.052472 3.195993 17 H 5.991599 5.039513 2.442233 3.641177 2.884069 18 H 5.412284 3.476307 2.442235 3.641175 2.884076 19 H 4.814699 2.635626 2.493460 3.052466 3.196003 16 17 18 19 16 H 0.000000 17 H 1.743609 0.000000 18 H 3.905930 2.660440 0.000000 19 H 4.591764 3.905929 1.743609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591479 0.7468185 0.6798699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6400890612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801433708851E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002042729 0.000176267 0.005485282 2 6 0.002042635 -0.000176440 0.005485248 3 6 0.000408800 -0.000307411 -0.000058562 4 6 -0.001011654 0.000064616 -0.003473024 5 6 -0.001011569 -0.000064527 -0.003473055 6 6 0.000408982 0.000307368 -0.000058555 7 6 0.001180335 0.002928260 0.006498921 8 6 0.001180238 -0.002928429 0.006498877 9 1 -0.000027862 -0.000021689 -0.000138256 10 1 -0.000203929 0.000012967 -0.000540082 11 1 -0.000203917 -0.000012950 -0.000540090 12 1 -0.000027837 0.000021686 -0.000138255 13 16 -0.000217583 0.000000129 -0.008115915 14 8 -0.003250413 -0.000000088 -0.004869272 15 8 -0.001132803 0.000000271 -0.006446315 16 1 0.000048781 0.000075123 0.001312647 17 1 -0.000136864 -0.001106506 0.000628880 18 1 -0.000136858 0.001106488 0.000628885 19 1 0.000048787 -0.000075134 0.001312641 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115915 RMS 0.002478597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018650 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37186 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695083 0.712392 -0.545093 2 6 0 -0.695080 -0.712390 -0.545095 3 6 0 -1.817797 -1.414423 -0.117436 4 6 0 -2.915803 -0.698120 0.384114 5 6 0 -2.915806 0.698108 0.384116 6 6 0 -1.817803 1.414418 -0.117432 7 6 0 0.681014 1.275094 -0.712313 8 6 0 0.681017 -1.275088 -0.712317 9 1 0 -1.825098 -2.502367 -0.115496 10 1 0 -3.766790 -1.241377 0.793800 11 1 0 -3.766795 1.241361 0.793803 12 1 0 -1.825110 2.502362 -0.115489 13 16 0 1.621629 0.000002 0.157532 14 8 0 1.351720 0.000003 1.577826 15 8 0 3.011068 -0.000001 -0.228436 16 1 0 0.793153 -2.295850 -0.316170 17 1 0 0.985992 -1.355762 -1.772386 18 1 0 0.985988 1.355773 -1.772381 19 1 0 0.793147 2.295854 -0.316161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442687 1.391486 0.000000 4 C 2.790084 2.407331 1.403660 0.000000 5 C 2.407331 2.790083 2.433098 1.396228 0.000000 6 C 1.391486 2.442686 2.828841 2.433099 1.403660 7 C 1.496074 2.423158 3.719064 4.246507 3.804232 8 C 2.423158 1.496074 2.572425 3.804231 4.246506 9 H 3.434555 2.159980 1.087970 2.166693 3.417938 10 H 3.878818 3.392324 2.158442 1.089564 2.157224 11 H 3.392325 3.878817 3.417915 2.157224 1.089564 12 H 2.159980 3.434554 3.916793 3.417938 2.166692 13 S 2.523557 2.523556 3.729056 4.596412 4.596413 14 O 3.033758 3.033759 3.862687 4.485987 4.485987 15 O 3.787259 3.787256 5.032975 5.999199 5.999201 16 H 3.364041 2.185083 2.762873 4.098719 4.817734 17 H 2.934199 2.178572 3.256307 4.506328 4.908453 18 H 2.178572 2.934199 4.274814 4.908454 4.506329 19 H 2.185083 3.364040 4.541220 4.817735 4.098721 6 7 8 9 10 6 C 0.000000 7 C 2.572427 0.000000 8 C 3.719064 2.550182 0.000000 9 H 3.916793 4.572308 2.853599 0.000000 10 H 3.417915 5.327660 4.696010 2.487384 0.000000 11 H 2.158442 4.696012 5.327659 4.314222 2.482738 12 H 1.087970 2.853602 4.572309 5.004729 4.314222 13 S 3.729058 1.807553 1.807552 4.268059 5.566051 14 O 3.862687 2.705631 2.705635 4.384219 5.324929 15 O 5.032981 2.699844 2.699838 5.446384 6.966013 16 H 4.541220 3.594600 1.100664 2.634039 4.810096 17 H 4.274814 2.852748 1.106013 3.458644 5.402530 18 H 3.256308 1.106012 2.852748 5.052991 5.993277 19 H 2.762875 1.100664 3.594599 5.469772 5.876822 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 S 5.566052 4.268063 0.000000 14 O 5.324929 4.384218 1.445713 0.000000 15 O 6.966016 5.446393 1.442051 2.452757 0.000000 16 H 5.876821 5.469773 2.486303 3.028228 3.193394 17 H 5.993276 5.052992 2.442686 3.632599 2.884926 18 H 5.402531 3.458646 2.442687 3.632597 2.884933 19 H 4.810099 2.634043 2.486304 3.028221 3.193403 16 17 18 19 16 H 0.000000 17 H 1.743995 0.000000 18 H 3.935999 2.711534 0.000000 19 H 4.591704 3.935998 1.743995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680681 0.7482690 0.6793455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7792045687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813989276330E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001564531 0.000130271 0.004696100 2 6 0.001564466 -0.000130420 0.004696086 3 6 0.000196248 -0.000192641 0.000148218 4 6 -0.001255644 0.000041615 -0.003347158 5 6 -0.001255572 -0.000041527 -0.003347178 6 6 0.000196399 0.000192611 0.000148225 7 6 0.000655644 0.002691766 0.005436073 8 6 0.000655602 -0.002691896 0.005436071 9 1 -0.000022558 -0.000012921 -0.000078531 10 1 -0.000221276 0.000012734 -0.000536866 11 1 -0.000221266 -0.000012718 -0.000536872 12 1 -0.000022535 0.000012918 -0.000078530 13 16 0.001123371 0.000000065 -0.006079682 14 8 -0.002093443 -0.000000090 -0.003621905 15 8 -0.000557844 0.000000256 -0.006220703 16 1 -0.000008393 0.000066986 0.001087160 17 1 -0.000144671 -0.000937433 0.000556169 18 1 -0.000144668 0.000937418 0.000556170 19 1 -0.000008390 -0.000066995 0.001087153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220703 RMS 0.002092011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772404 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61591 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691775 0.712621 -0.534486 2 6 0 -0.691773 -0.712619 -0.534488 3 6 0 -1.817572 -1.414817 -0.116903 4 6 0 -2.919172 -0.698003 0.376092 5 6 0 -2.919175 0.697991 0.376094 6 6 0 -1.817578 1.414812 -0.116899 7 6 0 0.682165 1.280998 -0.699965 8 6 0 0.682168 -1.280992 -0.699969 9 1 0 -1.825747 -2.502742 -0.116985 10 1 0 -3.773710 -1.241162 0.778491 11 1 0 -3.773715 1.241146 0.778494 12 1 0 -1.825758 2.502737 -0.116978 13 16 0 1.623045 0.000002 0.152712 14 8 0 1.349050 0.000003 1.572123 15 8 0 3.010404 -0.000001 -0.239538 16 1 0 0.792625 -2.295815 -0.286648 17 1 0 0.982424 -1.380608 -1.759461 18 1 0 0.982420 1.380619 -1.759456 19 1 0 0.792619 2.295819 -0.286639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442905 1.391000 0.000000 4 C 2.789320 2.406382 1.403706 0.000000 5 C 2.406383 2.789319 2.433214 1.395994 0.000000 6 C 1.391000 2.442904 2.829629 2.433215 1.403706 7 C 1.496044 2.426849 3.722373 4.247819 3.803609 8 C 2.426849 1.496043 2.570326 3.803608 4.247818 9 H 3.434932 2.159802 1.087956 2.166976 3.418099 10 H 3.878079 3.391402 2.158324 1.089579 2.156958 11 H 3.391403 3.878078 3.417949 2.156958 1.089579 12 H 2.159802 3.434931 3.917562 3.418099 2.166976 13 S 2.517630 2.517629 3.729913 4.600961 4.600962 14 O 3.018376 3.018377 3.857722 4.487251 4.487250 15 O 3.781660 3.781658 5.032504 6.002173 6.002174 16 H 3.363860 2.184347 2.760091 4.095078 4.814516 17 H 2.947052 2.179381 3.246405 4.499888 4.909546 18 H 2.179381 2.947052 4.283970 4.909547 4.499888 19 H 2.184347 3.363860 4.539904 4.814517 4.095080 6 7 8 9 10 6 C 0.000000 7 C 2.570328 0.000000 8 C 3.722373 2.561990 0.000000 9 H 3.917562 4.576699 2.849945 0.000000 10 H 3.417949 5.329347 4.694921 2.487573 0.000000 11 H 2.158324 4.694923 5.329346 4.314297 2.482308 12 H 1.087956 2.849947 4.576699 5.005478 4.314297 13 S 3.729915 1.803680 1.803680 4.269735 5.572886 14 O 3.857721 2.692223 2.692226 4.381342 5.330386 15 O 5.032508 2.696970 2.696964 5.446751 6.971447 16 H 4.539904 3.602308 1.101318 2.632011 4.806062 17 H 4.283969 2.880423 1.105713 3.441328 5.392723 18 H 3.246406 1.105713 2.880423 5.065965 5.994638 19 H 2.760093 1.101318 3.602307 5.469078 5.873338 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 S 5.572887 4.269738 0.000000 14 O 5.330386 4.381341 1.445614 0.000000 15 O 6.971450 5.446759 1.441744 2.458091 0.000000 16 H 5.873337 5.469079 2.480607 3.005898 3.192417 17 H 5.994637 5.065966 2.443949 3.624908 2.885992 18 H 5.392724 3.441330 2.443950 3.624906 2.885998 19 H 4.806064 2.632015 2.480607 3.005891 3.192425 16 17 18 19 16 H 0.000000 17 H 1.744364 0.000000 18 H 3.965016 2.761227 0.000000 19 H 4.591634 3.965016 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763231 0.7491887 0.6784548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8739710571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824749319050E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138343 0.000096822 0.004011383 2 6 0.001138300 -0.000096949 0.004011384 3 6 -0.000008523 -0.000101319 0.000275405 4 6 -0.001466583 0.000027500 -0.003212488 5 6 -0.001466522 -0.000027415 -0.003212496 6 6 -0.000008399 0.000101298 0.000275414 7 6 0.000354212 0.002246382 0.004609544 8 6 0.000354197 -0.002246487 0.004609567 9 1 -0.000020899 -0.000006589 -0.000027799 10 1 -0.000229436 0.000011562 -0.000522722 11 1 -0.000229427 -0.000011547 -0.000522725 12 1 -0.000020880 0.000006587 -0.000027798 13 16 0.001866382 0.000000027 -0.004555446 14 8 -0.000842594 -0.000000092 -0.002621615 15 8 -0.000217157 0.000000239 -0.005856126 16 1 -0.000029507 0.000069495 0.000893477 17 1 -0.000141000 -0.000766159 0.000489787 18 1 -0.000140999 0.000766147 0.000489785 19 1 -0.000029506 -0.000069502 0.000893469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856126 RMS 0.001791128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347904 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85995 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689053 0.712806 -0.523976 2 6 0 -0.689051 -0.712805 -0.523978 3 6 0 -1.817854 -1.415059 -0.116031 4 6 0 -2.923592 -0.697897 0.367192 5 6 0 -2.923595 0.697886 0.367194 6 6 0 -1.817860 1.415054 -0.116028 7 6 0 0.682827 1.286509 -0.687785 8 6 0 0.682830 -1.286504 -0.687789 9 1 0 -1.826497 -2.502975 -0.117243 10 1 0 -3.781982 -1.240999 0.761414 11 1 0 -3.781987 1.240983 0.761416 12 1 0 -1.826507 2.502970 -0.117236 13 16 0 1.625252 0.000002 0.148553 14 8 0 1.348610 0.000003 1.567442 15 8 0 3.010177 0.000000 -0.251539 16 1 0 0.791620 -2.295493 -0.258519 17 1 0 0.978458 -1.403851 -1.746462 18 1 0 0.978454 1.403861 -1.746458 19 1 0 0.791614 2.295497 -0.258510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405739 1.403739 0.000000 5 C 2.405740 2.788803 2.433250 1.395782 0.000000 6 C 1.390604 2.443035 2.830113 2.433250 1.403739 7 C 1.496002 2.430255 3.725423 4.249365 3.803385 8 C 2.430255 1.496002 2.568435 3.803384 4.249364 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877601 3.390788 2.158241 1.089589 2.156736 11 H 3.390789 3.877600 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918039 3.418160 2.167165 13 S 2.513244 2.513243 3.731941 4.607261 4.607261 14 O 3.005692 3.005694 3.855253 4.492146 4.492145 15 O 3.777117 3.777115 5.032955 6.006621 6.006623 16 H 3.363440 2.183520 2.757685 4.092265 4.811929 17 H 2.958936 2.180046 3.236942 4.493541 4.910281 18 H 2.180046 2.958937 4.292312 4.910282 4.493541 19 H 2.183520 3.363439 4.538486 4.811930 4.092267 6 7 8 9 10 6 C 0.000000 7 C 2.568436 0.000000 8 C 3.725423 2.573013 0.000000 9 H 3.918039 4.580656 2.846409 0.000000 10 H 3.417938 5.331322 4.694338 2.487679 0.000000 11 H 2.158241 4.694340 5.331321 4.314303 2.481982 12 H 1.087951 2.846412 4.580657 5.005945 4.314303 13 S 3.731942 1.800757 1.800757 4.272015 5.581565 14 O 3.855252 2.680376 2.680379 4.379996 5.339732 15 O 5.032959 2.694805 2.694800 5.447598 6.978508 16 H 4.538486 3.609273 1.101893 2.630122 4.803131 17 H 4.292312 2.906240 1.105421 3.424938 5.383099 18 H 3.236943 1.105420 2.906241 5.077938 5.995537 19 H 2.757687 1.101893 3.609272 5.468071 5.870676 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 S 5.581565 4.272017 0.000000 14 O 5.339732 4.379994 1.445606 0.000000 15 O 6.978510 5.447605 1.441558 2.463635 0.000000 16 H 5.870675 5.468071 2.475873 2.985577 3.192386 17 H 5.995536 5.077938 2.445451 3.617980 2.886776 18 H 5.383100 3.424939 2.445452 3.617978 2.886781 19 H 4.803132 2.630126 2.475874 2.985572 3.192393 16 17 18 19 16 H 0.000000 17 H 1.744681 0.000000 18 H 3.991754 2.807713 0.000000 19 H 4.590991 3.991753 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842457 0.7495397 0.6772124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9291119735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834041544346E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779623 0.000072814 0.003445762 2 6 0.000779596 -0.000072920 0.003445773 3 6 -0.000192906 -0.000035087 0.000335427 4 6 -0.001620582 0.000018022 -0.003076749 5 6 -0.001620532 -0.000017942 -0.003076748 6 6 -0.000192808 0.000035075 0.000335434 7 6 0.000164825 0.001768319 0.003941785 8 6 0.000164824 -0.001768413 0.003941821 9 1 -0.000023143 -0.000002145 0.000008522 10 1 -0.000230076 0.000010400 -0.000502820 11 1 -0.000230068 -0.000010388 -0.000502820 12 1 -0.000023127 0.000002144 0.000008523 13 16 0.002233701 0.000000010 -0.003382964 14 8 0.000382951 -0.000000092 -0.001803487 15 8 -0.000040327 0.000000219 -0.005432261 16 1 -0.000033875 0.000071381 0.000730246 17 1 -0.000132100 -0.000609410 0.000427160 18 1 -0.000132101 0.000609398 0.000427158 19 1 -0.000033875 -0.000071386 0.000730237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432261 RMS 0.001561732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10394 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686985 0.712952 -0.513635 2 6 0 -0.686982 -0.712951 -0.513637 3 6 0 -1.818713 -1.415171 -0.114941 4 6 0 -2.929025 -0.697799 0.357489 5 6 0 -2.929028 0.697788 0.357491 6 6 0 -1.818719 1.415166 -0.114938 7 6 0 0.683077 1.291350 -0.675870 8 6 0 0.683080 -1.291344 -0.675874 9 1 0 -1.827480 -2.503089 -0.116453 10 1 0 -3.791448 -1.240895 0.742830 11 1 0 -3.791453 1.240880 0.742833 12 1 0 -1.827490 2.503084 -0.116445 13 16 0 1.628056 0.000002 0.145067 14 8 0 1.350933 0.000003 1.563899 15 8 0 3.010213 0.000000 -0.264184 16 1 0 0.790422 -2.294813 -0.232260 17 1 0 0.974209 -1.424796 -1.733625 18 1 0 0.974204 1.424806 -1.733621 19 1 0 0.790416 2.294817 -0.232252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390282 0.000000 4 C 2.788516 2.405378 1.403782 0.000000 5 C 2.405379 2.788515 2.433225 1.395587 0.000000 6 C 1.390283 2.443086 2.830336 2.433226 1.403782 7 C 1.495972 2.433229 3.728116 4.251097 3.803610 8 C 2.433229 1.495972 2.566895 3.803609 4.251096 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877359 3.390448 2.158199 1.089593 2.156559 11 H 3.390448 3.877358 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918265 3.418135 2.167278 13 S 2.510298 2.510298 3.735042 4.615088 4.615088 14 O 2.996256 2.996257 3.855889 4.501155 4.501154 15 O 3.773565 3.773563 5.034234 6.012316 6.012317 16 H 3.362819 2.182702 2.755925 4.090544 4.810174 17 H 2.969496 2.180516 3.228102 4.487373 4.910538 18 H 2.180516 2.969496 4.299532 4.910539 4.487374 19 H 2.182702 3.362819 4.537105 4.810175 4.090545 6 7 8 9 10 6 C 0.000000 7 C 2.566896 0.000000 8 C 3.728115 2.582694 0.000000 9 H 3.918265 4.584060 2.843271 0.000000 10 H 3.417906 5.333511 4.694323 2.487704 0.000000 11 H 2.158199 4.694324 5.333510 4.314263 2.481775 12 H 1.087955 2.843273 4.584060 5.006173 4.314263 13 S 3.735043 1.798472 1.798472 4.274878 5.591794 14 O 3.855888 2.670238 2.670241 4.380794 5.353323 15 O 5.034237 2.693070 2.693066 5.448903 6.986879 16 H 4.537105 3.615090 1.102391 2.628726 4.801570 17 H 4.299532 2.929343 1.105171 3.409901 5.373838 18 H 3.228103 1.105171 2.929343 5.088519 5.995849 19 H 2.755927 1.102391 3.615090 5.466872 5.869030 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 S 5.591795 4.274880 0.000000 14 O 5.353322 4.380793 1.445641 0.000000 15 O 6.986881 5.448910 1.441473 2.468824 0.000000 16 H 5.869030 5.466873 2.471878 2.967581 3.192907 17 H 5.995848 5.088519 2.446845 3.611874 2.886973 18 H 5.373838 3.409902 2.446846 3.611872 2.886978 19 H 4.801572 2.628729 2.471879 2.967576 3.192914 16 17 18 19 16 H 0.000000 17 H 1.744937 0.000000 18 H 4.015398 2.849602 0.000000 19 H 4.589630 4.015398 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919005 0.7493134 0.6756487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470989889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842192094662E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491915 0.000054907 0.002995744 2 6 0.000491896 -0.000054994 0.002995762 3 6 -0.000348832 0.000008172 0.000342726 4 6 -0.001710975 0.000010882 -0.002943445 5 6 -0.001710937 -0.000010810 -0.002943440 6 6 -0.000348754 -0.000008180 0.000342730 7 6 0.000031380 0.001344408 0.003400976 8 6 0.000031386 -0.001344490 0.003401018 9 1 -0.000028329 0.000000922 0.000029634 10 1 -0.000225162 0.000009590 -0.000480510 11 1 -0.000225155 -0.000009580 -0.000480510 12 1 -0.000028314 -0.000000922 0.000029634 13 16 0.002376506 0.000000001 -0.002470179 14 8 0.001482840 -0.000000089 -0.001139337 15 8 0.000029001 0.000000199 -0.005012429 16 1 -0.000032375 0.000068457 0.000597070 17 1 -0.000121857 -0.000476714 0.000368750 18 1 -0.000121857 0.000476703 0.000368746 19 1 -0.000032375 -0.000068461 0.000597061 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012429 RMS 0.001397176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471248 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34789 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685581 0.713061 -0.503550 2 6 0 -0.685579 -0.713060 -0.503552 3 6 0 -1.820159 -1.415183 -0.113779 4 6 0 -2.935295 -0.697710 0.347161 5 6 0 -2.935298 0.697700 0.347163 6 6 0 -1.820164 1.415178 -0.113775 7 6 0 0.682949 1.295403 -0.664359 8 6 0 0.682953 -1.295398 -0.664363 9 1 0 -1.828813 -2.503114 -0.114964 10 1 0 -3.801810 -1.240843 0.723158 11 1 0 -3.801814 1.240828 0.723161 12 1 0 -1.828822 2.503109 -0.114957 13 16 0 1.631269 0.000002 0.142268 14 8 0 1.356225 0.000003 1.561552 15 8 0 3.010353 0.000001 -0.277191 16 1 0 0.789157 -2.293832 -0.208250 17 1 0 0.969769 -1.443043 -1.721210 18 1 0 0.969765 1.443052 -1.721205 19 1 0 0.789151 2.293836 -0.208242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443074 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395410 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403839 7 C 1.495946 2.435703 3.730410 4.252924 3.804226 8 C 2.435703 1.495946 2.565747 3.804225 4.252923 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156424 11 H 3.390320 3.877297 3.417868 2.156423 1.089594 12 H 2.159231 3.435368 3.918301 3.418051 2.167336 13 S 2.508650 2.508649 3.739072 4.624099 4.624099 14 O 2.990329 2.990330 3.859909 4.514277 4.514276 15 O 3.770891 3.770889 5.036198 6.018916 6.018917 16 H 3.362062 2.181946 2.754901 4.089943 4.809294 17 H 2.978533 2.180766 3.219985 4.481429 4.910243 18 H 2.180766 2.978533 4.305461 4.910244 4.481429 19 H 2.181946 3.362061 4.535884 4.809295 4.089944 6 7 8 9 10 6 C 0.000000 7 C 2.565748 0.000000 8 C 3.730410 2.590800 0.000000 9 H 3.918301 4.586884 2.840666 0.000000 10 H 3.417868 5.335804 4.694814 2.487668 0.000000 11 H 2.158193 4.694816 5.335804 4.314196 2.481672 12 H 1.087966 2.840667 4.586884 5.006222 4.314196 13 S 3.739073 1.796669 1.796668 4.278308 5.603166 14 O 3.859908 2.661962 2.661965 4.384149 5.371026 15 O 5.036201 2.691612 2.691608 5.450635 6.996139 16 H 4.535883 3.619658 1.102810 2.627978 4.801384 17 H 4.305461 2.949285 1.104983 3.396444 5.365052 18 H 3.219986 1.104983 2.949285 5.097477 5.995509 19 H 2.754902 1.102810 3.619658 5.465634 5.868422 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 S 5.603167 4.278310 0.000000 14 O 5.371026 4.384147 1.445689 0.000000 15 O 6.996140 5.450641 1.441464 2.473280 0.000000 16 H 5.868422 5.465635 2.468540 2.952193 3.193765 17 H 5.995508 5.097476 2.447960 3.606695 2.886442 18 H 5.365052 3.396445 2.447961 3.606694 2.886447 19 H 4.801385 2.627980 2.468540 2.952188 3.193771 16 17 18 19 16 H 0.000000 17 H 1.745139 0.000000 18 H 4.035586 2.886095 0.000000 19 H 4.587668 4.035586 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992012 0.7485495 0.6738197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309227740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849509466451E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271194 0.000040928 0.002646392 2 6 0.000271181 -0.000041000 0.002646408 3 6 -0.000472473 0.000033202 0.000313257 4 6 -0.001744916 0.000005206 -0.002814719 5 6 -0.001744881 -0.000005144 -0.002814710 6 6 -0.000472412 -0.000033206 0.000313258 7 6 -0.000068157 0.001004432 0.002975387 8 6 -0.000068149 -0.001004504 0.002975431 9 1 -0.000034869 0.000002912 0.000038199 10 1 -0.000216790 0.000009057 -0.000457539 11 1 -0.000216785 -0.000009047 -0.000457538 12 1 -0.000034859 -0.000002912 0.000038198 13 16 0.002392925 -0.000000001 -0.001764577 14 8 0.002390559 -0.000000084 -0.000619800 15 8 0.000032022 0.000000175 -0.004638071 16 1 -0.000029790 0.000061567 0.000493045 17 1 -0.000112005 -0.000371438 0.000317174 18 1 -0.000112005 0.000371427 0.000317170 19 1 -0.000029790 -0.000061570 0.000493036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638071 RMS 0.001287167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933235 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59186 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684789 0.713134 -0.493800 2 6 0 -0.684787 -0.713134 -0.493802 3 6 0 -1.822136 -1.415130 -0.112681 4 6 0 -2.942149 -0.697631 0.336441 5 6 0 -2.942151 0.697621 0.336443 6 6 0 -1.822141 1.415125 -0.112677 7 6 0 0.682484 1.298684 -0.653341 8 6 0 0.682487 -1.298680 -0.653344 9 1 0 -1.830551 -2.503077 -0.113171 10 1 0 -3.812701 -1.240829 0.702887 11 1 0 -3.812705 1.240815 0.702890 12 1 0 -1.830559 2.503072 -0.113164 13 16 0 1.634721 0.000002 0.140124 14 8 0 1.364299 0.000002 1.560338 15 8 0 3.010467 0.000001 -0.290312 16 1 0 0.787866 -2.292653 -0.186579 17 1 0 0.965234 -1.458575 -1.709380 18 1 0 0.965230 1.458583 -1.709376 19 1 0 0.787859 2.292656 -0.186571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405250 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437683 3.732321 4.254751 3.805119 8 C 2.437683 1.495914 2.564959 3.805118 4.254750 9 H 3.435355 2.159062 1.087980 2.167357 3.417935 10 H 3.877352 3.390334 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417830 2.156323 1.089590 12 H 2.159062 3.435355 3.918211 3.417935 2.167357 13 S 2.508096 2.508095 3.743844 4.633893 4.633894 14 O 2.987775 2.987776 3.867164 4.531016 4.531016 15 O 3.768937 3.768935 5.038671 6.026039 6.026040 16 H 3.361228 2.181278 2.754563 4.090312 4.809191 17 H 2.986056 2.180799 3.212595 4.475719 4.909402 18 H 2.180799 2.986056 4.310113 4.909403 4.475719 19 H 2.181278 3.361228 4.534889 4.809192 4.090313 6 7 8 9 10 6 C 0.000000 7 C 2.564960 0.000000 8 C 3.732321 2.597364 0.000000 9 H 3.918211 4.589174 2.838612 0.000000 10 H 3.417831 5.338086 4.695681 2.487597 0.000000 11 H 2.158212 4.695682 5.338086 4.314119 2.481645 12 H 1.087980 2.838613 4.589174 5.006150 4.314119 13 S 3.743845 1.795249 1.795248 4.282251 5.615226 14 O 3.867163 2.655526 2.655529 4.390114 5.392236 15 O 5.038673 2.690329 2.690326 5.452727 7.005835 16 H 4.534889 3.623076 1.103158 2.627883 4.802363 17 H 4.310112 2.966082 1.104864 3.384565 5.356781 18 H 3.212595 1.104863 2.966083 5.104803 5.994536 19 H 2.754564 1.103158 3.623075 5.464478 5.868715 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 S 5.615226 4.282252 0.000000 14 O 5.392235 4.390112 1.445730 0.000000 15 O 7.005836 5.452731 1.441511 2.476848 0.000000 16 H 5.868714 5.464478 2.465799 2.939432 3.194837 17 H 5.994535 5.104803 2.448740 3.602465 2.885165 18 H 5.356781 3.384566 2.448740 3.602464 2.885169 19 H 4.802364 2.627885 2.465799 2.939428 3.194841 16 17 18 19 16 H 0.000000 17 H 1.745299 0.000000 18 H 4.052424 2.917158 0.000000 19 H 4.585309 4.052424 1.745300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060440 0.7473358 0.6717991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8855941929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856249430377E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108467 0.000029889 0.002377554 2 6 0.000108460 -0.000029949 0.002377571 3 6 -0.000563929 0.000045803 0.000262575 4 6 -0.001736511 0.000000933 -0.002692379 5 6 -0.001736484 -0.000000879 -0.002692369 6 6 -0.000563880 -0.000045805 0.000262573 7 6 -0.000141713 0.000748695 0.002652999 8 6 -0.000141706 -0.000748758 0.002653042 9 1 -0.000041288 0.000004034 0.000038321 10 1 -0.000206775 0.000008597 -0.000434864 11 1 -0.000206771 -0.000008589 -0.000434861 12 1 -0.000041279 -0.000004034 0.000038321 13 16 0.002344042 -0.000000001 -0.001228005 14 8 0.003083496 -0.000000076 -0.000233932 15 8 -0.000002262 0.000000153 -0.004327046 16 1 -0.000027779 0.000053526 0.000415214 17 1 -0.000103155 -0.000292295 0.000275042 18 1 -0.000103155 0.000292285 0.000275038 19 1 -0.000027780 -0.000053528 0.000415206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327046 RMS 0.001216338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223154 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83592 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684514 0.713177 -0.484421 2 6 0 -0.684512 -0.713177 -0.484423 3 6 0 -1.824551 -1.415039 -0.111746 4 6 0 -2.949334 -0.697564 0.325543 5 6 0 -2.949336 0.697554 0.325544 6 6 0 -1.824555 1.415035 -0.111742 7 6 0 0.681737 1.301301 -0.642806 8 6 0 0.681741 -1.301297 -0.642810 9 1 0 -1.832683 -2.503004 -0.111392 10 1 0 -3.823787 -1.240841 0.682442 11 1 0 -3.823791 1.240827 0.682445 12 1 0 -1.832692 2.502999 -0.111385 13 16 0 1.638281 0.000002 0.138561 14 8 0 1.374703 0.000002 1.560084 15 8 0 3.010459 0.000002 -0.303391 16 1 0 0.786549 -2.291360 -0.167015 17 1 0 0.960691 -1.471712 -1.698152 18 1 0 0.960687 1.471721 -1.698148 19 1 0 0.786542 2.291363 -0.167008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788484 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439230 3.733900 4.256505 3.806167 8 C 2.439230 1.495867 2.564462 3.806166 4.256505 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 S 2.508406 2.508406 3.749160 4.644112 4.644112 14 O 2.988143 2.988144 3.877188 4.550603 4.550603 15 O 3.767521 3.767520 5.041467 6.033348 6.033349 16 H 3.360360 2.180695 2.754784 4.091408 4.809684 17 H 2.992254 2.180644 3.205849 4.470228 4.908093 18 H 2.180644 2.992254 4.313653 4.908093 4.470229 19 H 2.180695 3.360359 4.534124 4.809685 4.091409 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733900 2.602597 0.000000 9 H 3.918047 4.591018 2.837047 0.000000 10 H 3.417796 5.340273 4.696778 2.487513 0.000000 11 H 2.158246 4.696779 5.340272 4.314042 2.481668 12 H 1.087995 2.837048 4.591018 5.006003 4.314042 13 S 3.749161 1.794126 1.794126 4.286620 5.627583 14 O 3.877187 2.650718 2.650720 4.398432 5.416110 15 O 5.041469 2.689150 2.689147 5.455083 7.015588 16 H 4.534124 3.625545 1.103445 2.628357 4.804203 17 H 4.313653 2.980129 1.104808 3.374065 5.348996 18 H 3.205850 1.104808 2.980130 5.110690 5.993028 19 H 2.754785 1.103445 3.625545 5.463460 5.869682 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 S 5.627583 4.286621 0.000000 14 O 5.416109 4.398430 1.445753 0.000000 15 O 7.015589 5.455087 1.441594 2.479564 0.000000 16 H 5.869682 5.463460 2.463568 2.929017 3.196047 17 H 5.993028 5.110690 2.449201 3.599090 2.883201 18 H 5.348997 3.374065 2.449201 3.599089 2.883204 19 H 4.804204 2.628359 2.463568 2.929013 3.196051 16 17 18 19 16 H 0.000000 17 H 1.745431 0.000000 18 H 4.066383 2.943433 0.000000 19 H 4.582724 4.066382 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123830 0.7457824 0.6696599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175006344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862594090005E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007607 0.000021197 0.002169015 2 6 -0.000007614 -0.000021247 0.002169027 3 6 -0.000626727 0.000051137 0.000203540 4 6 -0.001699998 -0.000002202 -0.002577885 5 6 -0.001699976 0.000002247 -0.002577878 6 6 -0.000626688 -0.000051137 0.000203535 7 6 -0.000194003 0.000564678 0.002416169 8 6 -0.000193996 -0.000564732 0.002416206 9 1 -0.000046673 0.000004541 0.000033791 10 1 -0.000196282 0.000008095 -0.000413147 11 1 -0.000196279 -0.000008088 -0.000413145 12 1 -0.000046666 -0.000004541 0.000033790 13 16 0.002265476 -0.000000003 -0.000827343 14 8 0.003576567 -0.000000067 0.000038539 15 8 -0.000055328 0.000000132 -0.004078218 16 1 -0.000026676 0.000046542 0.000358886 17 1 -0.000095428 -0.000235180 0.000243121 18 1 -0.000095428 0.000235172 0.000243117 19 1 -0.000026675 -0.000046544 0.000358878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078218 RMS 0.001169229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582634 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08006 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684643 0.713193 -0.475407 2 6 0 -0.684641 -0.713193 -0.475409 3 6 0 -1.827298 -1.414929 -0.111023 4 6 0 -2.956656 -0.697508 0.314611 5 6 0 -2.956658 0.697498 0.314613 6 6 0 -1.827302 1.414924 -0.111020 7 6 0 0.680773 1.303394 -0.632673 8 6 0 0.680776 -1.303390 -0.632677 9 1 0 -1.835158 -2.502909 -0.109824 10 1 0 -3.834830 -1.240867 0.662103 11 1 0 -3.834834 1.240854 0.662106 12 1 0 -1.835166 2.502904 -0.109817 13 16 0 1.641866 0.000002 0.137476 14 8 0 1.386914 0.000002 1.560575 15 8 0 3.010272 0.000002 -0.316364 16 1 0 0.785192 -2.290005 -0.149137 17 1 0 0.956208 -1.482947 -1.687425 18 1 0 0.956204 1.482955 -1.687421 19 1 0 0.785186 2.290008 -0.149130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389558 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440433 3.735213 4.258150 3.807278 8 C 2.440433 1.495804 2.564176 3.807277 4.258149 9 H 3.435207 2.158801 1.088010 2.167343 3.417677 10 H 3.877623 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158801 3.435207 3.917841 3.417677 2.167343 13 S 2.509365 2.509365 3.754848 4.654492 4.654493 14 O 2.990855 2.990855 3.889399 4.572258 4.572257 15 O 3.766476 3.766475 5.044430 6.040603 6.040603 16 H 3.359474 2.180183 2.755416 4.092986 4.810580 17 H 2.997401 2.180342 3.199621 4.464926 4.906426 18 H 2.180342 2.997402 4.316323 4.906427 4.464927 19 H 2.180183 3.359474 4.533550 4.810580 4.092987 6 7 8 9 10 6 C 0.000000 7 C 2.564177 0.000000 8 C 3.735212 2.606784 0.000000 9 H 3.917841 4.592518 2.835868 0.000000 10 H 3.417764 5.342320 4.697985 2.487430 0.000000 11 H 2.158288 4.697986 5.342319 4.313971 2.481721 12 H 1.088010 2.835869 4.592518 5.005814 4.313971 13 S 3.754848 1.793227 1.793226 4.291319 5.639964 14 O 3.889398 2.647226 2.647227 4.408689 5.441840 15 O 5.044432 2.688020 2.688017 5.457602 7.025139 16 H 4.533550 3.627289 1.103686 2.629279 4.806600 17 H 4.316323 2.992000 1.104807 3.364650 5.341622 18 H 3.199621 1.104807 2.992000 5.115431 5.991117 19 H 2.755416 1.103686 3.627289 5.462582 5.871093 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 S 5.639964 4.291320 0.000000 14 O 5.441839 4.408687 1.445756 0.000000 15 O 7.025141 5.457605 1.441703 2.481571 0.000000 16 H 5.871092 5.462582 2.461741 2.920499 3.197355 17 H 5.991116 5.115431 2.449394 3.596408 2.880647 18 H 5.341623 3.364651 2.449395 3.596406 2.880650 19 H 4.806601 2.629280 2.461741 2.920495 3.197358 16 17 18 19 16 H 0.000000 17 H 1.745542 0.000000 18 H 4.078087 2.965903 0.000000 19 H 4.580012 4.078086 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182352 0.7439936 0.6674600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329186434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868656886705E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088361 0.000014467 0.002004037 2 6 -0.000088365 -0.000014508 0.002004051 3 6 -0.000666019 0.000052789 0.000144712 4 6 -0.001646453 -0.000004469 -0.002471897 5 6 -0.001646436 0.000004507 -0.002471892 6 6 -0.000665988 -0.000052788 0.000144706 7 6 -0.000229518 0.000436206 0.002244900 8 6 -0.000229512 -0.000436253 0.002244932 9 1 -0.000050686 0.000004684 0.000027293 10 1 -0.000185843 0.000007558 -0.000392844 11 1 -0.000185841 -0.000007552 -0.000392842 12 1 -0.000050680 -0.000004684 0.000027292 13 16 0.002175623 -0.000000001 -0.000532350 14 8 0.003904580 -0.000000059 0.000221986 15 8 -0.000116433 0.000000112 -0.003880574 16 1 -0.000026337 0.000041420 0.000318995 17 1 -0.000088697 -0.000195126 0.000220256 18 1 -0.000088697 0.000195118 0.000220252 19 1 -0.000026337 -0.000041422 0.000318988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904580 RMS 0.001134439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32427 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685077 0.713188 -0.466722 2 6 0 -0.685075 -0.713188 -0.466724 3 6 0 -1.830285 -1.414807 -0.110526 4 6 0 -2.963986 -0.697462 0.303727 5 6 0 -2.963988 0.697452 0.303729 6 6 0 -1.830289 1.414802 -0.110522 7 6 0 0.679645 1.305102 -0.622831 8 6 0 0.679649 -1.305098 -0.622834 9 1 0 -1.837906 -2.502802 -0.108559 10 1 0 -3.845689 -1.240903 0.642012 11 1 0 -3.845693 1.240889 0.642015 12 1 0 -1.837914 2.502797 -0.108552 13 16 0 1.645428 0.000002 0.136769 14 8 0 1.400460 0.000002 1.561605 15 8 0 3.009875 0.000003 -0.329228 16 1 0 0.783781 -2.288606 -0.132485 17 1 0 0.951825 -1.492785 -1.677053 18 1 0 0.951820 1.492793 -1.677049 19 1 0 0.783775 2.288609 -0.132479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405676 1.404090 0.000000 5 C 2.405676 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442690 2.829609 2.432802 1.404090 7 C 1.495727 2.441378 3.736323 4.259673 3.808387 8 C 2.441378 1.495727 2.564032 3.808387 4.259673 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 S 2.510795 2.510795 3.760774 4.664872 4.664872 14 O 2.995365 2.995366 3.903258 4.595335 4.595334 15 O 3.765662 3.765661 5.047441 6.047652 6.047653 16 H 3.358576 2.179724 2.756329 4.094848 4.811715 17 H 3.001777 2.179933 3.193778 4.459776 4.904510 18 H 2.179933 3.001777 4.318361 4.904511 4.459776 19 H 2.179724 3.358575 4.533109 4.811715 4.094848 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736323 2.610200 0.000000 9 H 3.917612 4.593764 2.834970 0.000000 10 H 3.417735 5.344213 4.699216 2.487356 0.000000 11 H 2.158335 4.699217 5.344213 4.313907 2.481792 12 H 1.088024 2.834971 4.593764 5.005599 4.313907 13 S 3.760774 1.792488 1.792488 4.296258 5.652210 14 O 3.903256 2.644734 2.644736 4.420463 5.468782 15 O 5.047443 2.686905 2.686903 5.460193 7.034337 16 H 4.533109 3.628501 1.103891 2.630531 4.809316 17 H 4.318360 3.002272 1.104846 3.356025 5.334570 18 H 3.193779 1.104845 3.002272 5.119327 5.988925 19 H 2.756329 1.103891 3.628501 5.461813 5.872752 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 S 5.652210 4.296258 0.000000 14 O 5.468781 4.420461 1.445741 0.000000 15 O 7.034338 5.460195 1.441828 2.483035 0.000000 16 H 5.872752 5.461813 2.460216 2.913411 3.198739 17 H 5.988925 5.119327 2.449377 3.594244 2.877606 18 H 5.334571 3.356026 2.449378 3.594243 2.877609 19 H 4.809316 2.630532 2.460216 2.913408 3.198742 16 17 18 19 16 H 0.000000 17 H 1.745641 0.000000 18 H 4.088141 2.985577 0.000000 19 H 4.577216 4.088140 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236516 0.7420533 0.6652394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370674783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874502124323E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143424 0.000009337 0.001870208 2 6 -0.000143428 -0.000009371 0.001870219 3 6 -0.000687083 0.000052799 0.000090750 4 6 -0.001583398 -0.000006134 -0.002374294 5 6 -0.001583386 0.000006166 -0.002374290 6 6 -0.000687059 -0.000052799 0.000090743 7 6 -0.000252448 0.000348247 0.002120998 8 6 -0.000252443 -0.000348287 0.002121025 9 1 -0.000053342 0.000004654 0.000020421 10 1 -0.000175662 0.000007034 -0.000374166 11 1 -0.000175660 -0.000007029 -0.000374165 12 1 -0.000053338 -0.000004654 0.000020420 13 16 0.002083008 -0.000000001 -0.000317200 14 8 0.004106070 -0.000000050 0.000339217 15 8 -0.000179857 0.000000095 -0.003720834 16 1 -0.000026507 0.000038045 0.000291065 17 1 -0.000082768 -0.000167561 0.000204413 18 1 -0.000082768 0.000167555 0.000204410 19 1 -0.000026507 -0.000038046 0.000291059 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106070 RMS 0.001105220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56852 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685735 0.713166 -0.458321 2 6 0 -0.685733 -0.713166 -0.458323 3 6 0 -1.833438 -1.414679 -0.110245 4 6 0 -2.971247 -0.697424 0.292924 5 6 0 -2.971249 0.697415 0.292925 6 6 0 -1.833442 1.414674 -0.110241 7 6 0 0.678399 1.306538 -0.613172 8 6 0 0.678403 -1.306534 -0.613175 9 1 0 -1.840862 -2.502687 -0.107623 10 1 0 -3.856289 -1.240944 0.622221 11 1 0 -3.856293 1.240930 0.622225 12 1 0 -1.840870 2.502682 -0.107616 13 16 0 1.648942 0.000002 0.136352 14 8 0 1.414975 0.000001 1.563006 15 8 0 3.009250 0.000003 -0.342005 16 1 0 0.782302 -2.287169 -0.116656 17 1 0 0.947562 -1.501655 -1.666891 18 1 0 0.947558 1.501663 -1.666887 19 1 0 0.782296 2.287172 -0.116650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788852 2.405866 1.404139 0.000000 5 C 2.405866 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 C 1.495638 2.442139 3.737283 4.261078 3.809458 8 C 2.442139 1.495638 2.563977 3.809458 4.261078 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917368 3.417435 2.167298 13 S 2.512560 2.512560 3.766843 4.675154 4.675154 14 O 3.001225 3.001226 3.918326 4.619357 4.619356 15 O 3.764976 3.764976 5.050412 6.054410 6.054410 16 H 3.357660 2.179300 2.757422 4.096849 4.812966 17 H 3.005617 2.179451 3.188209 4.454742 4.902435 18 H 2.179451 3.005617 4.319968 4.902435 4.454742 19 H 2.179300 3.357660 4.532748 4.812966 4.096849 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737283 2.613073 0.000000 9 H 3.917368 4.594829 2.834265 0.000000 10 H 3.417706 5.345957 4.700418 2.487291 0.000000 11 H 2.158383 4.700419 5.345956 4.313851 2.481874 12 H 1.088037 2.834266 4.594829 5.005369 4.313851 13 S 3.766843 1.791864 1.791864 4.301361 5.664237 14 O 3.918325 2.642979 2.642980 4.433388 5.496476 15 O 5.050413 2.685783 2.685782 5.462781 7.043103 16 H 4.532748 3.629333 1.104071 2.632018 4.812177 17 H 4.319968 3.011432 1.104914 3.347938 5.327757 18 H 3.188209 1.104914 3.011432 5.122636 5.986556 19 H 2.757423 1.104071 3.629333 5.461116 5.874521 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 S 5.664237 4.301362 0.000000 14 O 5.496475 4.433386 1.445712 0.000000 15 O 7.043104 5.462783 1.441965 2.484105 0.000000 16 H 5.874520 5.461116 2.458909 2.907351 3.200193 17 H 5.986555 5.122637 2.449203 3.592448 2.874171 18 H 5.327757 3.347939 2.449203 3.592447 2.874173 19 H 4.812178 2.632018 2.458909 2.907349 3.200196 16 17 18 19 16 H 0.000000 17 H 1.745730 0.000000 18 H 4.097045 3.003318 0.000000 19 H 4.574341 4.097044 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286930 0.7400228 0.6630236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338949888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880164582095E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180209 0.000005485 0.001758806 2 6 -0.000180211 -0.000005512 0.001758817 3 6 -0.000694487 0.000052162 0.000043609 4 6 -0.001515658 -0.000007365 -0.002284441 5 6 -0.001515648 0.000007391 -0.002284438 6 6 -0.000694467 -0.000052162 0.000043602 7 6 -0.000266287 0.000288718 0.002029907 8 6 -0.000266282 -0.000288750 0.002029928 9 1 -0.000054823 0.000004552 0.000013993 10 1 -0.000165815 0.000006558 -0.000357112 11 1 -0.000165814 -0.000006554 -0.000357112 12 1 -0.000054819 -0.000004552 0.000013992 13 16 0.001991228 -0.000000002 -0.000161168 14 8 0.004214749 -0.000000042 0.000408773 15 8 -0.000242597 0.000000080 -0.003587395 16 1 -0.000026947 0.000036001 0.000271538 17 1 -0.000077484 -0.000148815 0.000193585 18 1 -0.000077485 0.000148809 0.000193582 19 1 -0.000026946 -0.000036002 0.000271534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214749 RMS 0.001078148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81280 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686556 0.713129 -0.450159 2 6 0 -0.686554 -0.713130 -0.450161 3 6 0 -1.836701 -1.414546 -0.110161 4 6 0 -2.978394 -0.697394 0.282209 5 6 0 -2.978396 0.697385 0.282211 6 6 0 -1.836705 1.414541 -0.110157 7 6 0 0.677067 1.307790 -0.603610 8 6 0 0.677071 -1.307786 -0.603613 9 1 0 -1.843967 -2.502566 -0.107002 10 1 0 -3.866598 -1.240988 0.602731 11 1 0 -3.866602 1.240975 0.602734 12 1 0 -1.843975 2.502562 -0.106995 13 16 0 1.652397 0.000002 0.136155 14 8 0 1.430187 0.000001 1.564650 15 8 0 3.008390 0.000003 -0.354721 16 1 0 0.780748 -2.285689 -0.101331 17 1 0 0.943428 -1.509893 -1.656818 18 1 0 0.943424 1.509900 -1.656814 19 1 0 0.780742 2.285692 -0.101325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442770 3.738133 4.262374 3.810470 8 C 2.442770 1.495539 2.563970 3.810469 4.262373 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878120 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 S 2.514561 2.514561 3.772986 4.685287 4.685287 14 O 3.008091 3.008091 3.934271 4.643985 4.643985 15 O 3.764344 3.764344 5.053283 6.060827 6.060827 16 H 3.356721 2.178899 2.758624 4.098894 4.814249 17 H 3.009103 2.178921 3.182822 4.449794 4.900266 18 H 2.178921 3.009103 4.321298 4.900266 4.449794 19 H 2.178899 3.356721 4.532422 4.814250 4.098894 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738133 2.615576 0.000000 9 H 3.917116 4.595764 2.833682 0.000000 10 H 3.417676 5.347562 4.701559 2.487235 0.000000 11 H 2.158430 4.701559 5.347562 4.313801 2.481962 12 H 1.088049 2.833683 4.595764 5.005128 4.313801 13 S 3.772986 1.791320 1.791320 4.306569 5.676007 14 O 3.934270 2.641751 2.641753 4.447174 5.524607 15 O 5.053284 2.684645 2.684643 5.465308 7.051400 16 H 4.532422 3.629893 1.104233 2.633667 4.815074 17 H 4.321298 3.019856 1.105004 3.340195 5.321112 18 H 3.182823 1.105004 3.019856 5.125559 5.984082 19 H 2.758625 1.104233 3.629893 5.460453 5.876303 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 S 5.676007 4.306569 0.000000 14 O 5.524606 4.447172 1.445674 0.000000 15 O 7.051400 5.465310 1.442109 2.484896 0.000000 16 H 5.876303 5.460453 2.457754 2.902007 3.201716 17 H 5.984082 5.125559 2.448912 3.590901 2.870420 18 H 5.321112 3.340196 2.448913 3.590900 2.870422 19 H 4.815074 2.633667 2.457754 2.902005 3.201718 16 17 18 19 16 H 0.000000 17 H 1.745813 0.000000 18 H 4.105178 3.019793 0.000000 19 H 4.571381 4.105178 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334155 0.7379451 0.6608285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262470437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885662947886E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204154 0.000002619 0.001663829 2 6 -0.000204155 -0.000002642 0.001663838 3 6 -0.000691939 0.000051302 0.000003709 4 6 -0.001446193 -0.000008329 -0.002201441 5 6 -0.001446185 0.000008351 -0.002201440 6 6 -0.000691924 -0.000051302 0.000003701 7 6 -0.000273653 0.000248700 0.001960824 8 6 -0.000273649 -0.000248727 0.001960842 9 1 -0.000055352 0.000004438 0.000008342 10 1 -0.000156356 0.000006144 -0.000341581 11 1 -0.000156355 -0.000006141 -0.000341580 12 1 -0.000055349 -0.000004438 0.000008341 13 16 0.001901784 -0.000000001 -0.000048442 14 8 0.004257069 -0.000000036 0.000444631 15 8 -0.000303161 0.000000067 -0.003471393 16 1 -0.000027497 0.000034907 0.000257739 17 1 -0.000072718 -0.000136106 0.000186173 18 1 -0.000072718 0.000136101 0.000186171 19 1 -0.000027496 -0.000034908 0.000257735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257069 RMS 0.001051700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05710 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687496 0.713082 -0.442197 2 6 0 -0.687494 -0.713083 -0.442199 3 6 0 -1.840031 -1.414411 -0.110251 4 6 0 -2.985403 -0.697370 0.271578 5 6 0 -2.985404 0.697361 0.271580 6 6 0 -1.840035 1.414406 -0.110247 7 6 0 0.675673 1.308920 -0.594079 8 6 0 0.675677 -1.308916 -0.594082 9 1 0 -1.847176 -2.502442 -0.106667 10 1 0 -3.876608 -1.241034 0.583517 11 1 0 -3.876612 1.241021 0.583521 12 1 0 -1.847183 2.502437 -0.106660 13 16 0 1.655786 0.000002 0.136126 14 8 0 1.445901 0.000001 1.566439 15 8 0 3.007292 0.000003 -0.367401 16 1 0 0.779118 -2.284159 -0.086277 17 1 0 0.939422 -1.517742 -1.646742 18 1 0 0.939418 1.517749 -1.646739 19 1 0 0.779112 2.284161 -0.086272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789127 2.406264 1.404214 0.000000 5 C 2.406265 2.789126 2.432541 1.394732 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443315 3.738902 4.263571 3.811412 8 C 2.443315 1.495433 2.563983 3.811411 4.263571 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434681 3.916857 3.417218 2.167237 13 S 2.516726 2.516726 3.779154 4.695243 4.695243 14 O 3.015706 3.015707 3.950848 4.668987 4.668987 15 O 3.763713 3.763712 5.056010 6.066878 6.066879 16 H 3.355755 2.178511 2.759888 4.100923 4.815512 17 H 3.012370 2.178361 3.177554 4.444909 4.898052 18 H 2.178361 3.012370 4.322465 4.898052 4.444909 19 H 2.178511 3.355755 4.532099 4.815512 4.100924 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738902 2.617836 0.000000 9 H 3.916857 4.596610 2.833172 0.000000 10 H 3.417645 5.349043 4.702621 2.487188 0.000000 11 H 2.158476 4.702621 5.349043 4.313755 2.482054 12 H 1.088061 2.833172 4.596610 5.004880 4.313756 13 S 3.779154 1.790834 1.790834 4.311835 5.687505 14 O 3.950847 2.640900 2.640901 4.461599 5.552964 15 O 5.056011 2.683485 2.683484 5.467730 7.059214 16 H 4.532099 3.630259 1.104384 2.635428 4.817938 17 H 4.322465 3.027818 1.105108 3.332656 5.314581 18 H 3.177554 1.105108 3.027819 5.128242 5.981558 19 H 2.759888 1.104384 3.630259 5.459797 5.878039 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 S 5.687505 4.311835 0.000000 14 O 5.552963 4.461597 1.445630 0.000000 15 O 7.059214 5.467732 1.442258 2.485494 0.000000 16 H 5.878039 5.459797 2.456705 2.897146 3.203309 17 H 5.981558 5.128242 2.448539 3.589513 2.866418 18 H 5.314582 3.332656 2.448540 3.589512 2.866419 19 H 4.817938 2.635429 2.456705 2.897145 3.203310 16 17 18 19 16 H 0.000000 17 H 1.745893 0.000000 18 H 4.112814 3.035492 0.000000 19 H 4.568320 4.112814 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378660 0.7358500 0.6586638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161311703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891007610084E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219111 0.000000518 0.001581125 2 6 -0.000219112 -0.000000537 0.001581132 3 6 -0.000682249 0.000050384 -0.000029361 4 6 -0.001376862 -0.000009087 -0.002124364 5 6 -0.001376856 0.000009104 -0.002124363 6 6 -0.000682237 -0.000050384 -0.000029368 7 6 -0.000276489 0.000221790 0.001906075 8 6 -0.000276486 -0.000221813 0.001906090 9 1 -0.000055143 0.000004325 0.000003568 10 1 -0.000147301 0.000005795 -0.000327392 11 1 -0.000147300 -0.000005792 -0.000327392 12 1 -0.000055141 -0.000004325 0.000003567 13 16 0.001815197 0.000000000 0.000032811 14 8 0.004252645 -0.000000029 0.000456979 15 8 -0.000360675 0.000000055 -0.003366612 16 1 -0.000028040 0.000034456 0.000247744 17 1 -0.000068399 -0.000127456 0.000181011 18 1 -0.000068399 0.000127452 0.000181010 19 1 -0.000028040 -0.000034457 0.000247741 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252645 RMS 0.001025301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484002 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30140 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688521 0.713027 -0.434402 2 6 0 -0.688519 -0.713027 -0.434404 3 6 0 -1.843398 -1.414274 -0.110493 4 6 0 -2.992261 -0.697352 0.261021 5 6 0 -2.992263 0.697343 0.261023 6 6 0 -1.843402 1.414269 -0.110489 7 6 0 0.674234 1.309972 -0.584532 8 6 0 0.674238 -1.309969 -0.584535 9 1 0 -1.850450 -2.502316 -0.106583 10 1 0 -3.886320 -1.241081 0.564548 11 1 0 -3.886324 1.241068 0.564552 12 1 0 -1.850457 2.502311 -0.106577 13 16 0 1.659108 0.000002 0.136224 14 8 0 1.461978 0.000001 1.568303 15 8 0 3.005955 0.000004 -0.380061 16 1 0 0.777412 -2.282571 -0.071330 17 1 0 0.935540 -1.525376 -1.636599 18 1 0 0.935535 1.525383 -1.636596 19 1 0 0.777406 2.282574 -0.071325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443801 3.739612 4.264680 3.812280 8 C 2.443801 1.495321 2.563998 3.812280 4.264680 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391560 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 S 2.519004 2.519004 3.785313 4.705009 4.705009 14 O 3.023885 3.023885 3.967876 4.694202 4.694201 15 O 3.763045 3.763045 5.058564 6.072552 6.072552 16 H 3.354756 2.178129 2.761181 4.102903 4.816720 17 H 3.015509 2.177786 3.172355 4.440068 4.895823 18 H 2.177786 3.015509 4.323545 4.895823 4.440068 19 H 2.178129 3.354756 4.531758 4.816721 4.102903 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619941 0.000000 9 H 3.916593 4.597391 2.832698 0.000000 10 H 3.417612 5.350412 4.703597 2.487147 0.000000 11 H 2.158520 4.703597 5.350412 4.313714 2.482149 12 H 1.088072 2.832698 4.597391 5.004626 4.313714 13 S 3.785313 1.790387 1.790387 4.317123 5.698730 14 O 3.967875 2.640315 2.640316 4.476496 5.581407 15 O 5.058565 2.682303 2.682302 5.470015 7.066544 16 H 4.531758 3.630481 1.104527 2.637269 4.820731 17 H 4.323545 3.035511 1.105223 3.325221 5.308126 18 H 3.172355 1.105223 3.035511 5.130790 5.979017 19 H 2.761181 1.104527 3.630481 5.459124 5.879695 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 S 5.698730 4.317123 0.000000 14 O 5.581406 4.476494 1.445584 0.000000 15 O 7.066544 5.470016 1.442410 2.485959 0.000000 16 H 5.879695 5.459124 2.455730 2.892605 3.204975 17 H 5.979017 5.130790 2.448108 3.588218 2.862218 18 H 5.308126 3.325222 2.448108 3.588218 2.862219 19 H 4.820731 2.637270 2.455730 2.892604 3.204977 16 17 18 19 16 H 0.000000 17 H 1.745971 0.000000 18 H 4.120142 3.050759 0.000000 19 H 4.565145 4.120142 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420823 0.7337575 0.6565354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049495338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896204781860E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227793 -0.000000990 0.001507785 2 6 -0.000227794 0.000000974 0.001507792 3 6 -0.000667537 0.000049459 -0.000056345 4 6 -0.001308775 -0.000009683 -0.002052319 5 6 -0.001308771 0.000009699 -0.002052319 6 6 -0.000667528 -0.000049460 -0.000056352 7 6 -0.000276168 0.000203552 0.001860384 8 6 -0.000276165 -0.000203571 0.001860395 9 1 -0.000054383 0.000004221 -0.000000367 10 1 -0.000138660 0.000005505 -0.000314366 11 1 -0.000138659 -0.000005503 -0.000314366 12 1 -0.000054381 -0.000004221 -0.000000368 13 16 0.001731660 0.000000000 0.000091214 14 8 0.004215614 -0.000000024 0.000453089 15 8 -0.000414695 0.000000046 -0.003268849 16 1 -0.000028510 0.000034437 0.000240205 17 1 -0.000064472 -0.000121468 0.000177293 18 1 -0.000064473 0.000121465 0.000177292 19 1 -0.000028510 -0.000034438 0.000240202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215614 RMS 0.000998804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54570 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689610 0.712964 -0.426747 2 6 0 -0.689608 -0.712965 -0.426748 3 6 0 -1.846778 -1.414135 -0.110866 4 6 0 -2.998963 -0.697338 0.250528 5 6 0 -2.998965 0.697329 0.250530 6 6 0 -1.846782 1.414130 -0.110862 7 6 0 0.672762 1.310977 -0.574938 8 6 0 0.672766 -1.310974 -0.574941 9 1 0 -1.853761 -2.502187 -0.106716 10 1 0 -3.895742 -1.241128 0.545792 11 1 0 -3.895745 1.241115 0.545795 12 1 0 -1.853768 2.502182 -0.106710 13 16 0 1.662363 0.000002 0.136419 14 8 0 1.478320 0.000001 1.570191 15 8 0 3.004381 0.000004 -0.392711 16 1 0 0.775634 -2.280920 -0.056379 17 1 0 0.931773 -1.532912 -1.626343 18 1 0 0.931768 1.532918 -1.626340 19 1 0 0.775627 2.280922 -0.056374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 C 1.495205 2.444249 3.740278 4.265711 3.813075 8 C 2.444249 1.495205 2.564002 3.813075 4.265711 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 S 2.521358 2.521358 3.791438 4.714580 4.714580 14 O 3.032490 3.032490 3.985223 4.719518 4.719518 15 O 3.762318 3.762318 5.060925 6.077843 6.077843 16 H 3.353722 2.177749 2.762486 4.104814 4.817857 17 H 3.018588 2.177204 3.167195 4.435257 4.893600 18 H 2.177204 3.018587 4.324592 4.893600 4.435258 19 H 2.177749 3.353722 4.531382 4.817858 4.104815 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740278 2.621950 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351682 4.704485 2.487112 0.000000 11 H 2.158561 4.704485 5.351682 4.313674 2.482243 12 H 1.088083 2.832236 4.598126 5.004369 4.313674 13 S 3.791438 1.789970 1.789970 4.322405 5.709686 14 O 3.985223 2.639917 2.639917 4.491739 5.609842 15 O 5.060926 2.681101 2.681100 5.472138 7.073393 16 H 4.531382 3.630593 1.104665 2.639168 4.823435 17 H 4.324592 3.043064 1.105345 3.317824 5.301717 18 H 3.167195 1.105345 3.043064 5.133274 5.976482 19 H 2.762486 1.104665 3.630593 5.458420 5.881252 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 S 5.709686 4.322405 0.000000 14 O 5.609842 4.491738 1.445536 0.000000 15 O 7.073393 5.472138 1.442564 2.486332 0.000000 16 H 5.881252 5.458420 2.454804 2.888269 3.206719 17 H 5.976482 5.133274 2.447635 3.586972 2.857864 18 H 5.301717 3.317824 2.447635 3.586971 2.857865 19 H 4.823435 2.639168 2.454804 2.888267 3.206720 16 17 18 19 16 H 0.000000 17 H 1.746048 0.000000 18 H 4.127289 3.065830 0.000000 19 H 4.561842 4.127289 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460939 0.7316811 0.6544468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936771833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901258589983E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232087 -0.000002057 0.001441727 2 6 -0.000232088 0.000002043 0.001441732 3 6 -0.000649395 0.000048544 -0.000078083 4 6 -0.001242569 -0.000010170 -0.001984519 5 6 -0.001242566 0.000010182 -0.001984520 6 6 -0.000649389 -0.000048544 -0.000078089 7 6 -0.000273651 0.000190954 0.001820205 8 6 -0.000273649 -0.000190970 0.001820214 9 1 -0.000053220 0.000004125 -0.000003549 10 1 -0.000130428 0.000005264 -0.000302329 11 1 -0.000130427 -0.000005262 -0.000302329 12 1 -0.000053219 -0.000004125 -0.000003550 13 16 0.001651226 0.000000000 0.000133024 14 8 0.004156002 -0.000000020 0.000438101 15 8 -0.000465012 0.000000038 -0.003175376 16 1 -0.000028872 0.000034705 0.000234197 17 1 -0.000060893 -0.000117183 0.000174473 18 1 -0.000060893 0.000117181 0.000174473 19 1 -0.000028872 -0.000034705 0.000234196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156002 RMS 0.000972237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79000 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690745 0.712896 -0.419209 2 6 0 -0.690743 -0.712897 -0.419211 3 6 0 -1.850154 -1.413994 -0.111353 4 6 0 -3.005507 -0.697328 0.240087 5 6 0 -3.005509 0.697319 0.240089 6 6 0 -1.850158 1.413989 -0.111349 7 6 0 0.671266 1.311954 -0.565278 8 6 0 0.671269 -1.311951 -0.565281 9 1 0 -1.857085 -2.502057 -0.107034 10 1 0 -3.904883 -1.241175 0.527216 11 1 0 -3.904886 1.241163 0.527219 12 1 0 -1.857092 2.502052 -0.107027 13 16 0 1.665550 0.000002 0.136688 14 8 0 1.494856 0.000001 1.572064 15 8 0 3.002571 0.000004 -0.405355 16 1 0 0.773787 -2.279198 -0.041348 17 1 0 0.928113 -1.540429 -1.615945 18 1 0 0.928109 1.540435 -1.615942 19 1 0 0.773781 2.279201 -0.041343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444673 3.740909 4.266671 3.813799 8 C 2.444673 1.495085 2.563989 3.813799 4.266671 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 S 2.523760 2.523760 3.797510 4.723953 4.723953 14 O 3.041420 3.041421 4.002794 4.744859 4.744859 15 O 3.761514 3.761514 5.063078 6.082751 6.082751 16 H 3.352650 2.177368 2.763792 4.106651 4.818915 17 H 3.021647 2.176621 3.162049 4.430468 4.891397 18 H 2.176621 3.021647 4.325643 4.891397 4.430468 19 H 2.177368 3.352650 4.530963 4.818915 4.106651 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740909 2.623905 0.000000 9 H 3.916054 4.598829 2.831770 0.000000 10 H 3.417537 5.352864 4.705287 2.487080 0.000000 11 H 2.158599 4.705288 5.352864 4.313636 2.482338 12 H 1.088093 2.831770 4.598829 5.004108 4.313636 13 S 3.797510 1.789574 1.789574 4.327662 5.720381 14 O 4.002793 2.639650 2.639650 4.507235 5.638209 15 O 5.063079 2.679883 2.679882 5.474081 7.079769 16 H 4.530963 3.630618 1.104800 2.641112 4.826045 17 H 4.325643 3.050567 1.105471 3.310419 5.295332 18 H 3.162049 1.105471 3.050567 5.135742 5.973968 19 H 2.763792 1.104800 3.630618 5.457673 5.882704 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 S 5.720381 4.327662 0.000000 14 O 5.638209 4.507234 1.445489 0.000000 15 O 7.079769 5.474082 1.442718 2.486642 0.000000 16 H 5.882704 5.457673 2.453914 2.884057 3.208542 17 H 5.973968 5.135743 2.447134 3.585739 2.853390 18 H 5.295333 3.310419 2.447134 3.585738 2.853391 19 H 4.826046 2.641112 2.453914 2.884056 3.208543 16 17 18 19 16 H 0.000000 17 H 1.746125 0.000000 18 H 4.134339 3.080864 0.000000 19 H 4.558399 4.134339 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499239 0.7296299 0.6524000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829901699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906172111734E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233326 -0.000002769 0.001381434 2 6 -0.000233326 0.000002758 0.001381438 3 6 -0.000628961 0.000047636 -0.000095402 4 6 -0.001178596 -0.000010554 -0.001920280 5 6 -0.001178594 0.000010564 -0.001920281 6 6 -0.000628956 -0.000047637 -0.000095407 7 6 -0.000269615 0.000181954 0.001783214 8 6 -0.000269613 -0.000181967 0.001783220 9 1 -0.000051773 0.000004035 -0.000006086 10 1 -0.000122592 0.000005066 -0.000291127 11 1 -0.000122592 -0.000005064 -0.000291127 12 1 -0.000051772 -0.000004035 -0.000006087 13 16 0.001573874 0.000000000 0.000162755 14 8 0.004080862 -0.000000016 0.000415636 15 8 -0.000511560 0.000000031 -0.003084483 16 1 -0.000029112 0.000035158 0.000229105 17 1 -0.000057619 -0.000113956 0.000172188 18 1 -0.000057619 0.000113954 0.000172187 19 1 -0.000029112 -0.000035158 0.000229104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080862 RMS 0.000945681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555991 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03431 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691914 0.712823 -0.411773 2 6 0 -0.691912 -0.712824 -0.411774 3 6 0 -1.853513 -1.413852 -0.111936 4 6 0 -3.011893 -0.697321 0.229691 5 6 0 -3.011895 0.697312 0.229692 6 6 0 -1.853517 1.413848 -0.111933 7 6 0 0.669752 1.312917 -0.555539 8 6 0 0.669755 -1.312914 -0.555542 9 1 0 -1.860407 -2.501925 -0.107508 10 1 0 -3.913753 -1.241223 0.508795 11 1 0 -3.913757 1.241210 0.508798 12 1 0 -1.860414 2.501920 -0.107502 13 16 0 1.668671 0.000002 0.137016 14 8 0 1.511535 0.000001 1.573893 15 8 0 3.000528 0.000004 -0.417994 16 1 0 0.771879 -2.277403 -0.026193 17 1 0 0.924554 -1.547979 -1.605387 18 1 0 0.924549 1.547985 -1.605383 19 1 0 0.771873 2.277405 -0.026188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827700 2.432195 1.404268 7 C 1.494963 2.445082 3.741513 4.267569 3.814456 8 C 2.445082 1.494963 2.563954 3.814456 4.267569 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 S 2.526191 2.526191 3.803517 4.733130 4.733130 14 O 3.050602 3.050603 4.020517 4.770172 4.770172 15 O 3.760622 3.760621 5.065015 6.087278 6.087278 16 H 3.351539 2.176984 2.765095 4.108413 4.819891 17 H 3.024716 2.176041 3.156903 4.425691 4.889220 18 H 2.176041 3.024716 4.326719 4.889220 4.425691 19 H 2.176984 3.351539 4.530495 4.819891 4.108413 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741513 2.625831 0.000000 9 H 3.915781 4.599506 2.831290 0.000000 10 H 3.417495 5.353966 4.706007 2.487053 0.000000 11 H 2.158634 4.706007 5.353966 4.313600 2.482433 12 H 1.088104 2.831290 4.599506 5.003846 4.313600 13 S 3.803517 1.789194 1.789194 4.332877 5.730822 14 O 4.020516 2.639476 2.639476 4.522913 5.666465 15 O 5.065015 2.678652 2.678651 5.475832 7.085680 16 H 4.530495 3.630569 1.104934 2.643095 4.828564 17 H 4.326719 3.058076 1.105600 3.302978 5.288958 18 H 3.156904 1.105600 3.058076 5.138228 5.971482 19 H 2.765096 1.104934 3.630569 5.456877 5.884049 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 S 5.730822 4.332877 0.000000 14 O 5.666465 4.522912 1.445444 0.000000 15 O 7.085680 5.475833 1.442872 2.486909 0.000000 16 H 5.884049 5.456877 2.453048 2.879919 3.210446 17 H 5.971482 5.138228 2.446614 3.584496 2.848828 18 H 5.288958 3.302978 2.446615 3.584496 2.848828 19 H 4.828564 2.643095 2.453048 2.879918 3.210447 16 17 18 19 16 H 0.000000 17 H 1.746202 0.000000 18 H 4.141345 3.095964 0.000000 19 H 4.554807 4.141345 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535905 0.7276098 0.6503960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733556648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910947886911E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232425 -0.000003217 0.001325771 2 6 -0.000232425 0.000003208 0.001325774 3 6 -0.000607083 0.000046737 -0.000109040 4 6 -0.001117008 -0.000010865 -0.001859039 5 6 -0.001117006 0.000010873 -0.001859040 6 6 -0.000607079 -0.000046738 -0.000109046 7 6 -0.000264526 0.000175192 0.001747922 8 6 -0.000264525 -0.000175203 0.001747925 9 1 -0.000050131 0.000003951 -0.000008084 10 1 -0.000115134 0.000004901 -0.000280628 11 1 -0.000115134 -0.000004900 -0.000280628 12 1 -0.000050130 -0.000003951 -0.000008085 13 16 0.001499537 0.000000000 0.000183654 14 8 0.003995137 -0.000000013 0.000388236 15 8 -0.000554379 0.000000026 -0.002995141 16 1 -0.000029229 0.000035727 0.000224525 17 1 -0.000054616 -0.000111357 0.000170200 18 1 -0.000054616 0.000111356 0.000170199 19 1 -0.000029229 -0.000035727 0.000224524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995137 RMS 0.000919225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27862 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693109 0.712748 -0.404423 2 6 0 -0.693107 -0.712749 -0.404424 3 6 0 -1.856846 -1.413710 -0.112605 4 6 0 -3.018122 -0.697317 0.219330 5 6 0 -3.018124 0.697308 0.219331 6 6 0 -1.856850 1.413705 -0.112601 7 6 0 0.668224 1.313874 -0.545714 8 6 0 0.668228 -1.313871 -0.545717 9 1 0 -1.863713 -2.501793 -0.108115 10 1 0 -3.922363 -1.241269 0.490505 11 1 0 -3.922366 1.241257 0.490509 12 1 0 -1.863720 2.501788 -0.108109 13 16 0 1.671726 0.000002 0.137389 14 8 0 1.528322 0.000001 1.575659 15 8 0 2.998254 0.000004 -0.430628 16 1 0 0.769913 -2.275528 -0.010884 17 1 0 0.921086 -1.555593 -1.594657 18 1 0 0.921081 1.555599 -1.594653 19 1 0 0.769907 2.275530 -0.010879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268411 3.815051 8 C 2.445482 1.494839 2.563894 3.815050 4.268411 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416744 2.167029 13 S 2.528637 2.528637 3.809449 4.742114 4.742113 14 O 3.059981 3.059982 4.038339 4.795419 4.795418 15 O 3.759634 3.759634 5.066727 6.091427 6.091427 16 H 3.350388 2.176598 2.766395 4.110105 4.820786 17 H 3.027813 2.175467 3.151748 4.420921 4.887074 18 H 2.175467 3.027813 4.327834 4.887074 4.420921 19 H 2.176598 3.350388 4.529975 4.820787 4.110105 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627744 0.000000 9 H 3.915507 4.600164 2.830791 0.000000 10 H 3.417451 5.354997 4.706650 2.487028 0.000000 11 H 2.158666 4.706650 5.354997 4.313564 2.482526 12 H 1.088114 2.830791 4.600164 5.003581 4.313564 13 S 3.809449 1.788827 1.788827 4.338038 5.741017 14 O 4.038338 2.639366 2.639366 4.538719 5.694584 15 O 5.066727 2.677412 2.677412 5.477383 7.091134 16 H 4.529975 3.630453 1.105066 2.645115 4.830998 17 H 4.327835 3.065626 1.105732 3.295482 5.282584 18 H 3.151748 1.105732 3.065626 5.140750 5.969030 19 H 2.766395 1.105066 3.630453 5.456027 5.885292 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 S 5.741017 4.338038 0.000000 14 O 5.694583 4.538718 1.445401 0.000000 15 O 7.091134 5.477383 1.443025 2.487145 0.000000 16 H 5.885292 5.456026 2.452201 2.875819 3.212434 17 H 5.969030 5.140750 2.446083 3.583226 2.844200 18 H 5.282585 3.295483 2.446083 3.583226 2.844200 19 H 4.830998 2.645115 2.452201 2.875818 3.212435 16 17 18 19 16 H 0.000000 17 H 1.746280 0.000000 18 H 4.148339 3.111193 0.000000 19 H 4.551058 4.148339 1.746281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571083 0.7256247 0.6484352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650957825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915588173152E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230025 -0.000003459 0.001273881 2 6 -0.000230025 0.000003451 0.001273885 3 6 -0.000584362 0.000045845 -0.000119653 4 6 -0.001057846 -0.000011112 -0.001800322 5 6 -0.001057845 0.000011118 -0.001800323 6 6 -0.000584359 -0.000045845 -0.000119658 7 6 -0.000258715 0.000169782 0.001713405 8 6 -0.000258713 -0.000169791 0.001713407 9 1 -0.000048360 0.000003871 -0.000009636 10 1 -0.000108033 0.000004764 -0.000270719 11 1 -0.000108033 -0.000004763 -0.000270719 12 1 -0.000048359 -0.000003871 -0.000009637 13 16 0.001428123 0.000000001 0.000198057 14 8 0.003902278 -0.000000010 0.000357701 15 8 -0.000593563 0.000000022 -0.002906775 16 1 -0.000029231 0.000036364 0.000220199 17 1 -0.000051850 -0.000109108 0.000168355 18 1 -0.000051850 0.000109107 0.000168355 19 1 -0.000029231 -0.000036364 0.000220198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902278 RMS 0.000892946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717147 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52292 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694323 0.712669 -0.397148 2 6 0 -0.694321 -0.712670 -0.397149 3 6 0 -1.860146 -1.413568 -0.113346 4 6 0 -3.024197 -0.697316 0.208998 5 6 0 -3.024199 0.697307 0.209000 6 6 0 -1.860150 1.413563 -0.113342 7 6 0 0.666687 1.314829 -0.535799 8 6 0 0.666690 -1.314826 -0.535802 9 1 0 -1.866992 -2.501661 -0.108834 10 1 0 -3.930721 -1.241315 0.472328 11 1 0 -3.930724 1.241303 0.472331 12 1 0 -1.866999 2.501656 -0.108828 13 16 0 1.674716 0.000002 0.137799 14 8 0 1.545189 0.000001 1.577344 15 8 0 2.995752 0.000004 -0.443255 16 1 0 0.767896 -2.273571 0.004595 17 1 0 0.917703 -1.563293 -1.583749 18 1 0 0.917698 1.563299 -1.583745 19 1 0 0.767889 2.273573 0.004600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742660 4.269201 3.815586 8 C 2.445878 1.494713 2.563810 3.815586 4.269201 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 S 2.531088 2.531088 3.815299 4.750906 4.750906 14 O 3.069516 3.069516 4.056220 4.820572 4.820572 15 O 3.758546 3.758546 5.068212 6.095202 6.095202 16 H 3.349195 2.176209 2.767692 4.111731 4.821606 17 H 3.030949 2.174901 3.146577 4.416156 4.884961 18 H 2.174901 3.030948 4.328998 4.884961 4.416156 19 H 2.176209 3.349195 4.529403 4.821606 4.111731 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742660 2.629656 0.000000 9 H 3.915232 4.600807 2.830269 0.000000 10 H 3.417404 5.355964 4.707220 2.487005 0.000000 11 H 2.158695 4.707220 5.355964 4.313528 2.482619 12 H 1.088124 2.830269 4.600807 5.003316 4.313528 13 S 3.815298 1.788471 1.788471 4.343137 5.750974 14 O 4.056219 2.639302 2.639303 4.554612 5.722545 15 O 5.068212 2.676168 2.676168 5.478727 7.096139 16 H 4.529403 3.630274 1.105198 2.647173 4.833355 17 H 4.328999 3.073238 1.105864 3.287922 5.276204 18 H 3.146577 1.105864 3.073238 5.143322 5.966612 19 H 2.767692 1.105198 3.630274 5.455120 5.886438 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 S 5.750974 4.343137 0.000000 14 O 5.722544 4.554611 1.445361 0.000000 15 O 7.096140 5.478727 1.443177 2.487359 0.000000 16 H 5.886438 5.455119 2.451368 2.871734 3.214508 17 H 5.966613 5.143322 2.445544 3.581918 2.839527 18 H 5.276204 3.287923 2.445544 3.581918 2.839528 19 H 4.833355 2.647173 2.451368 2.871734 3.214508 16 17 18 19 16 H 0.000000 17 H 1.746360 0.000000 18 H 4.155338 3.126591 0.000000 19 H 4.547145 4.155338 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604886 0.7236769 0.6465177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6584316577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920095075760E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226560 -0.000003561 0.001225102 2 6 -0.000226560 0.000003554 0.001225104 3 6 -0.000561250 0.000044960 -0.000127783 4 6 -0.001001066 -0.000011329 -0.001743748 5 6 -0.001001065 0.000011334 -0.001743750 6 6 -0.000561249 -0.000044961 -0.000127788 7 6 -0.000252413 0.000165149 0.001679112 8 6 -0.000252411 -0.000165157 0.001679114 9 1 -0.000046512 0.000003794 -0.000010827 10 1 -0.000101268 0.000004649 -0.000261310 11 1 -0.000101268 -0.000004648 -0.000261310 12 1 -0.000046511 -0.000003794 -0.000010828 13 16 0.001359519 0.000000000 0.000207646 14 8 0.003804701 -0.000000007 0.000325298 15 8 -0.000629252 0.000000017 -0.002819092 16 1 -0.000029129 0.000037034 0.000215969 17 1 -0.000049289 -0.000107033 0.000166560 18 1 -0.000049289 0.000107032 0.000166560 19 1 -0.000029129 -0.000037035 0.000215969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804701 RMS 0.000866903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821852 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76723 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695551 0.712588 -0.389938 2 6 0 -0.695549 -0.712589 -0.389940 3 6 0 -1.863407 -1.413425 -0.114151 4 6 0 -3.030120 -0.697316 0.198690 5 6 0 -3.030122 0.697307 0.198692 6 6 0 -1.863411 1.413420 -0.114147 7 6 0 0.665142 1.315787 -0.525794 8 6 0 0.665145 -1.315784 -0.525796 9 1 0 -1.870238 -2.501528 -0.109649 10 1 0 -3.938834 -1.241361 0.454247 11 1 0 -3.938838 1.241349 0.454250 12 1 0 -1.870245 2.501523 -0.109643 13 16 0 1.677643 0.000002 0.138238 14 8 0 1.562116 0.000001 1.578937 15 8 0 2.993025 0.000004 -0.455869 16 1 0 0.765831 -2.271529 0.020251 17 1 0 0.914398 -1.571087 -1.572659 18 1 0 0.914393 1.571093 -1.572656 19 1 0 0.765825 2.271531 0.020256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743208 4.269944 3.816067 8 C 2.446271 1.494587 2.563701 3.816067 4.269944 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 S 2.533534 2.533534 3.821062 4.759510 4.759510 14 O 3.079174 3.079174 4.074129 4.845613 4.845613 15 O 3.757355 3.757355 5.069467 6.098605 6.098605 16 H 3.347962 2.175818 2.768989 4.113300 4.822353 17 H 3.034129 2.174344 3.141386 4.411392 4.882882 18 H 2.174344 3.034129 4.330215 4.882882 4.411392 19 H 2.175818 3.347962 4.528778 4.822354 4.113300 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743208 2.631570 0.000000 9 H 3.914956 4.601436 2.829724 0.000000 10 H 3.417355 5.356872 4.707723 2.486984 0.000000 11 H 2.158721 4.707723 5.356872 4.313492 2.482710 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 S 3.821062 1.788123 1.788123 4.348167 5.760699 14 O 4.074129 2.639270 2.639270 4.570560 5.750336 15 O 5.069467 2.674923 2.674923 5.479859 7.100703 16 H 4.528778 3.630033 1.105330 2.649270 4.835646 17 H 4.330215 3.080925 1.105997 3.280292 5.269813 18 H 3.141386 1.105997 3.080925 5.145950 5.964231 19 H 2.768989 1.105330 3.630033 5.454154 5.887493 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 S 5.760699 4.348167 0.000000 14 O 5.750336 4.570560 1.445324 0.000000 15 O 7.100703 5.479860 1.443328 2.487557 0.000000 16 H 5.887493 5.454154 2.450546 2.867651 3.216667 17 H 5.964231 5.145951 2.445002 3.580561 2.834827 18 H 5.269813 3.280292 2.445002 3.580561 2.834827 19 H 4.835646 2.649270 2.450546 2.867650 3.216668 16 17 18 19 16 H 0.000000 17 H 1.746441 0.000000 18 H 4.162352 3.142181 0.000000 19 H 4.543060 4.162352 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637409 0.7217680 0.6446433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5535150253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924470616358E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222392 -0.000003465 0.001178926 2 6 -0.000222392 0.000003459 0.001178928 3 6 -0.000537950 0.000044081 -0.000133909 4 6 -0.000946653 -0.000011428 -0.001689005 5 6 -0.000946653 0.000011432 -0.001689006 6 6 -0.000537949 -0.000044082 -0.000133913 7 6 -0.000245774 0.000160933 0.001644735 8 6 -0.000245772 -0.000160940 0.001644735 9 1 -0.000044622 0.000003719 -0.000011721 10 1 -0.000094817 0.000004551 -0.000252319 11 1 -0.000094817 -0.000004550 -0.000252319 12 1 -0.000044622 -0.000003719 -0.000011722 13 16 0.001293601 0.000000001 0.000213663 14 8 0.003704102 -0.000000005 0.000291923 15 8 -0.000661602 0.000000014 -0.002731989 16 1 -0.000028935 0.000037716 0.000211740 17 1 -0.000046909 -0.000105022 0.000164757 18 1 -0.000046910 0.000105021 0.000164757 19 1 -0.000028935 -0.000037716 0.000211740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704102 RMS 0.000841145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940201 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01154 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696790 0.712505 -0.382788 2 6 0 -0.696788 -0.712507 -0.382790 3 6 0 -1.866626 -1.413282 -0.115012 4 6 0 -3.035893 -0.697319 0.188402 5 6 0 -3.035895 0.697310 0.188403 6 6 0 -1.866630 1.413277 -0.115008 7 6 0 0.663591 1.316747 -0.515697 8 6 0 0.663595 -1.316744 -0.515700 9 1 0 -1.873443 -2.501395 -0.110545 10 1 0 -3.946711 -1.241406 0.436249 11 1 0 -3.946714 1.241393 0.436252 12 1 0 -1.873450 2.501390 -0.110539 13 16 0 1.680507 0.000002 0.138700 14 8 0 1.579088 0.000001 1.580428 15 8 0 2.990075 0.000004 -0.468468 16 1 0 0.763724 -2.269399 0.036088 17 1 0 0.911166 -1.578983 -1.561388 18 1 0 0.911161 1.578989 -1.561385 19 1 0 0.763718 2.269401 0.036093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270644 3.816498 8 C 2.446664 1.494460 2.563569 3.816498 4.270644 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 S 2.535971 2.535971 3.826734 4.767930 4.767930 14 O 3.088932 3.088932 4.092044 4.870528 4.870528 15 O 3.756059 3.756058 5.070489 6.101642 6.101642 16 H 3.346686 2.175423 2.770290 4.114818 4.823035 17 H 3.037357 2.173796 3.136174 4.406628 4.880837 18 H 2.173796 3.037357 4.331487 4.880837 4.406628 19 H 2.175423 3.346686 4.528100 4.823035 4.114818 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743742 2.633491 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357726 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357726 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 S 3.826734 1.787784 1.787784 4.353122 5.770200 14 O 4.092044 2.639260 2.639260 4.586539 5.777948 15 O 5.070489 2.673681 2.673681 5.480778 7.104830 16 H 4.528100 3.629729 1.105462 2.651410 4.837881 17 H 4.331487 3.088691 1.106130 3.272589 5.263409 18 H 3.136174 1.106130 3.088691 5.148640 5.961886 19 H 2.770290 1.105462 3.629729 5.453129 5.888465 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 S 5.770200 4.353122 0.000000 14 O 5.777948 4.586539 1.445290 0.000000 15 O 7.104830 5.480778 1.443476 2.487742 0.000000 16 H 5.888465 5.453129 2.449735 2.863560 3.218914 17 H 5.961886 5.148640 2.444458 3.579150 2.830113 18 H 5.263409 3.272589 2.444459 3.579150 2.830113 19 H 4.837881 2.651410 2.449735 2.863560 3.218915 16 17 18 19 16 H 0.000000 17 H 1.746523 0.000000 18 H 4.169381 3.157971 0.000000 19 H 4.538800 4.169381 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668729 0.7198989 0.6428115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504495838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928716769859E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217661 -0.000003333 0.001134940 2 6 -0.000217661 0.000003328 0.001134941 3 6 -0.000514824 0.000043210 -0.000138375 4 6 -0.000894440 -0.000011552 -0.001635855 5 6 -0.000894440 0.000011556 -0.001635857 6 6 -0.000514823 -0.000043211 -0.000138379 7 6 -0.000238915 0.000156910 0.001610114 8 6 -0.000238914 -0.000156916 0.001610114 9 1 -0.000042718 0.000003646 -0.000012380 10 1 -0.000088663 0.000004468 -0.000243688 11 1 -0.000088663 -0.000004467 -0.000243688 12 1 -0.000042718 -0.000003646 -0.000012381 13 16 0.001230247 0.000000000 0.000216988 14 8 0.003601673 -0.000000004 0.000258221 15 8 -0.000690782 0.000000012 -0.002645456 16 1 -0.000028662 0.000038393 0.000207459 17 1 -0.000044686 -0.000103010 0.000162912 18 1 -0.000044686 0.000103010 0.000162912 19 1 -0.000028662 -0.000038393 0.000207459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601673 RMS 0.000815703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072028 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25584 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698037 0.712421 -0.375690 2 6 0 -0.698035 -0.712423 -0.375692 3 6 0 -1.869799 -1.413140 -0.115922 4 6 0 -3.041518 -0.697323 0.178130 5 6 0 -3.041520 0.697314 0.178131 6 6 0 -1.869802 1.413135 -0.115919 7 6 0 0.662036 1.317711 -0.505511 8 6 0 0.662040 -1.317708 -0.505514 9 1 0 -1.876604 -2.501263 -0.111512 10 1 0 -3.954356 -1.241449 0.418324 11 1 0 -3.954359 1.241437 0.418327 12 1 0 -1.876611 2.501258 -0.111505 13 16 0 1.683309 0.000002 0.139182 14 8 0 1.596093 0.000001 1.581808 15 8 0 2.986905 0.000004 -0.481048 16 1 0 0.761577 -2.267177 0.052105 17 1 0 0.908002 -1.586981 -1.549933 18 1 0 0.907997 1.586987 -1.549930 19 1 0 0.761571 2.267179 0.052110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 C 1.494332 2.447057 3.744264 4.271304 3.816882 8 C 2.447057 1.494332 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 S 2.538394 2.538394 3.832313 4.776167 4.776167 14 O 3.098770 3.098770 4.109946 4.895305 4.895305 15 O 3.754655 3.754655 5.071278 6.104315 6.104315 16 H 3.345369 2.175027 2.771598 4.116292 4.823654 17 H 3.040635 2.173258 3.130940 4.401863 4.878825 18 H 2.173258 3.040635 4.332815 4.878825 4.401863 19 H 2.175027 3.345369 4.527371 4.823654 4.116292 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635419 0.000000 9 H 3.914406 4.602662 2.828561 0.000000 10 H 3.417250 5.358531 4.708546 2.486947 0.000000 11 H 2.158767 4.708546 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602662 5.002521 4.313421 13 S 3.832313 1.787451 1.787451 4.357999 5.779480 14 O 4.109946 2.639265 2.639265 4.602530 5.805375 15 O 5.071278 2.672445 2.672445 5.481479 7.108528 16 H 4.527371 3.629362 1.105594 2.653596 4.840068 17 H 4.332815 3.096539 1.106263 3.264813 5.256991 18 H 3.130940 1.106263 3.096539 5.151392 5.959576 19 H 2.771598 1.105594 3.629362 5.452044 5.889360 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 S 5.779480 4.357999 0.000000 14 O 5.805374 4.602529 1.445260 0.000000 15 O 7.108528 5.481480 1.443623 2.487917 0.000000 16 H 5.889359 5.452044 2.448933 2.859459 3.221249 17 H 5.959577 5.151392 2.443916 3.577679 2.825398 18 H 5.256991 3.264813 2.443916 3.577678 2.825399 19 H 4.840068 2.653596 2.448933 2.859458 3.221249 16 17 18 19 16 H 0.000000 17 H 1.746607 0.000000 18 H 4.176426 3.173967 0.000000 19 H 4.534357 4.176426 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698909 0.7180699 0.6410221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493069452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932835486322E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212543 -0.000003144 0.001092830 2 6 -0.000212543 0.000003140 0.001092831 3 6 -0.000491978 0.000042347 -0.000141503 4 6 -0.000844356 -0.000011676 -0.001584097 5 6 -0.000844356 0.000011679 -0.001584098 6 6 -0.000491978 -0.000042347 -0.000141507 7 6 -0.000231919 0.000152953 0.001575188 8 6 -0.000231919 -0.000152958 0.001575188 9 1 -0.000040818 0.000003575 -0.000012850 10 1 -0.000082788 0.000004395 -0.000235367 11 1 -0.000082787 -0.000004395 -0.000235367 12 1 -0.000040818 -0.000003575 -0.000012851 13 16 0.001169339 0.000000001 0.000218279 14 8 0.003498259 -0.000000002 0.000224662 15 8 -0.000716951 0.000000008 -0.002559555 16 1 -0.000028322 0.000039055 0.000203100 17 1 -0.000042600 -0.000100960 0.000161008 18 1 -0.000042600 0.000100960 0.000161009 19 1 -0.000028322 -0.000039056 0.000203100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498259 RMS 0.000790605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216382 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699290 0.712336 -0.368640 2 6 0 -0.699288 -0.712337 -0.368642 3 6 0 -1.872923 -1.412998 -0.116878 4 6 0 -3.046997 -0.697328 0.167871 5 6 0 -3.046998 0.697320 0.167873 6 6 0 -1.872927 1.412993 -0.116875 7 6 0 0.660479 1.318678 -0.495236 8 6 0 0.660483 -1.318675 -0.495238 9 1 0 -1.879717 -2.501131 -0.112539 10 1 0 -3.961775 -1.241493 0.400464 11 1 0 -3.961778 1.241481 0.400467 12 1 0 -1.879724 2.501126 -0.112533 13 16 0 1.686050 0.000002 0.139679 14 8 0 1.613122 0.000001 1.583072 15 8 0 2.983515 0.000004 -0.493604 16 1 0 0.759395 -2.264862 0.068300 17 1 0 0.904902 -1.595081 -1.538297 18 1 0 0.904898 1.595087 -1.538293 19 1 0 0.759389 2.264864 0.068305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447451 3.744774 4.271928 3.817223 8 C 2.447451 1.494205 2.563239 3.817223 4.271928 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914132 3.416323 2.166766 13 S 2.540798 2.540798 3.837796 4.784223 4.784223 14 O 3.108674 3.108674 4.127820 4.919935 4.919935 15 O 3.753144 3.753144 5.071832 6.106627 6.106627 16 H 3.344008 2.174629 2.772916 4.117730 4.824217 17 H 3.043962 2.172730 3.125683 4.397098 4.876847 18 H 2.172730 3.043962 4.334199 4.876847 4.397098 19 H 2.174629 3.344009 4.526591 4.824217 4.117730 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637354 0.000000 9 H 3.914132 4.603259 2.827946 0.000000 10 H 3.417194 5.359289 4.708875 2.486930 0.000000 11 H 2.158786 4.708875 5.359289 4.313385 2.482973 12 H 1.088163 2.827946 4.603259 5.002257 4.313385 13 S 3.837796 1.787126 1.787126 4.362795 5.788544 14 O 4.127820 2.639281 2.639281 4.618515 5.832610 15 O 5.071833 2.671217 2.671217 5.481963 7.111801 16 H 4.526591 3.628928 1.105726 2.655832 4.842217 17 H 4.334199 3.104467 1.106396 3.256964 5.250558 18 H 3.125683 1.106396 3.104466 5.154208 5.957303 19 H 2.772916 1.105726 3.628928 5.450899 5.890183 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 S 5.788544 4.362795 0.000000 14 O 5.832609 4.618515 1.445234 0.000000 15 O 7.111801 5.481963 1.443767 2.488083 0.000000 16 H 5.890183 5.450899 2.448141 2.855343 3.223673 17 H 5.957303 5.154208 2.443376 3.576144 2.820694 18 H 5.250558 3.256965 2.443376 3.576144 2.820694 19 H 4.842217 2.655832 2.448141 2.855343 3.223673 16 17 18 19 16 H 0.000000 17 H 1.746692 0.000000 18 H 4.183482 3.190168 0.000000 19 H 4.529727 4.183482 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728000 0.7162813 0.6392745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501359121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936828703271E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207133 -0.000002938 0.001052343 2 6 -0.000207133 0.000002934 0.001052344 3 6 -0.000469540 0.000041491 -0.000143535 4 6 -0.000796295 -0.000011802 -0.001533579 5 6 -0.000796295 0.000011805 -0.001533581 6 6 -0.000469540 -0.000041491 -0.000143538 7 6 -0.000224846 0.000148993 0.001539950 8 6 -0.000224845 -0.000148998 0.001539949 9 1 -0.000038937 0.000003505 -0.000013168 10 1 -0.000077176 0.000004332 -0.000227314 11 1 -0.000077176 -0.000004332 -0.000227314 12 1 -0.000038937 -0.000003505 -0.000013169 13 16 0.001110766 0.000000000 0.000218022 14 8 0.003394470 -0.000000002 0.000191585 15 8 -0.000740264 0.000000008 -0.002474373 16 1 -0.000027925 0.000039695 0.000198652 17 1 -0.000040634 -0.000098851 0.000159038 18 1 -0.000040634 0.000098851 0.000159038 19 1 -0.000027925 -0.000039695 0.000198652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394470 RMS 0.000765868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372811 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74446 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700547 0.712250 -0.361634 2 6 0 -0.700545 -0.712251 -0.361636 3 6 0 -1.875996 -1.412856 -0.117874 4 6 0 -3.052330 -0.697335 0.157624 5 6 0 -3.052332 0.697327 0.157626 6 6 0 -1.876000 1.412851 -0.117871 7 6 0 0.658919 1.319648 -0.484873 8 6 0 0.658923 -1.319646 -0.484876 9 1 0 -1.882779 -2.501000 -0.113620 10 1 0 -3.968971 -1.241535 0.382662 11 1 0 -3.968975 1.241523 0.382665 12 1 0 -1.882786 2.500995 -0.113614 13 16 0 1.688730 0.000002 0.140191 14 8 0 1.630167 0.000001 1.584215 15 8 0 2.979908 0.000005 -0.506132 16 1 0 0.757181 -2.262451 0.084671 17 1 0 0.901863 -1.603282 -1.526478 18 1 0 0.901859 1.603288 -1.526474 19 1 0 0.757174 2.262453 0.084676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494078 2.447846 3.745273 4.272517 3.817523 8 C 2.447846 1.494078 2.563044 3.817523 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 S 2.543182 2.543182 3.843181 4.792102 4.792102 14 O 3.118630 3.118630 4.145654 4.944413 4.944412 15 O 3.751523 3.751523 5.072152 6.108580 6.108580 16 H 3.342605 2.174229 2.774249 4.119136 4.824727 17 H 3.047338 2.172212 3.120405 4.392332 4.874902 18 H 2.172212 3.047338 4.335638 4.874902 4.392332 19 H 2.174229 3.342605 4.525761 4.824728 4.119136 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745273 2.639294 0.000000 9 H 3.913859 4.603848 2.827310 0.000000 10 H 3.417137 5.360005 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360005 4.313350 2.483058 12 H 1.088173 2.827310 4.603848 5.001994 4.313350 13 S 3.843181 1.786808 1.786808 4.367506 5.797396 14 O 4.145654 2.639302 2.639302 4.634483 5.859649 15 O 5.072152 2.670000 2.670000 5.482227 7.114654 16 H 4.525761 3.628426 1.105857 2.658122 4.844335 17 H 4.335638 3.112472 1.106528 3.249046 5.244111 18 H 3.120405 1.106528 3.112472 5.157086 5.955065 19 H 2.774249 1.105857 3.628426 5.449693 5.890941 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 S 5.797396 4.367506 0.000000 14 O 5.859649 4.634483 1.445211 0.000000 15 O 7.114654 5.482227 1.443909 2.488242 0.000000 16 H 5.890941 5.449693 2.447358 2.851215 3.226185 17 H 5.955065 5.157087 2.442839 3.574542 2.816008 18 H 5.244111 3.249046 2.442839 3.574542 2.816009 19 H 4.844335 2.658122 2.447358 2.851214 3.226185 16 17 18 19 16 H 0.000000 17 H 1.746779 0.000000 18 H 4.190544 3.206569 0.000000 19 H 4.524904 4.190544 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756048 0.7145332 0.6375683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529703013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940698353606E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201579 -0.000002590 0.001013302 2 6 -0.000201578 0.000002586 0.001013304 3 6 -0.000447436 0.000040642 -0.000144710 4 6 -0.000750244 -0.000011812 -0.001484159 5 6 -0.000750244 0.000011815 -0.001484159 6 6 -0.000447436 -0.000040643 -0.000144713 7 6 -0.000217732 0.000144978 0.001504419 8 6 -0.000217731 -0.000144982 0.001504418 9 1 -0.000037085 0.000003435 -0.000013365 10 1 -0.000071814 0.000004276 -0.000219500 11 1 -0.000071814 -0.000004275 -0.000219499 12 1 -0.000037085 -0.000003435 -0.000013366 13 16 0.001054425 0.000000001 0.000216569 14 8 0.003290746 -0.000000001 0.000159227 15 8 -0.000760878 0.000000006 -0.002389999 16 1 -0.000027483 0.000040309 0.000194114 17 1 -0.000038774 -0.000096679 0.000157001 18 1 -0.000038774 0.000096679 0.000157001 19 1 -0.000027483 -0.000040309 0.000194114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290746 RMS 0.000741506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541544 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98876 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701807 0.712164 -0.354670 2 6 0 -0.701805 -0.712165 -0.354671 3 6 0 -1.879017 -1.412716 -0.118907 4 6 0 -3.057521 -0.697344 0.147388 5 6 0 -3.057522 0.697335 0.147390 6 6 0 -1.879021 1.412711 -0.118904 7 6 0 0.657359 1.320621 -0.474425 8 6 0 0.657363 -1.320618 -0.474428 9 1 0 -1.885788 -2.500869 -0.114748 10 1 0 -3.975950 -1.241576 0.364913 11 1 0 -3.975954 1.241565 0.364916 12 1 0 -1.885795 2.500864 -0.114742 13 16 0 1.691351 0.000002 0.140714 14 8 0 1.647222 0.000001 1.585231 15 8 0 2.976085 0.000005 -0.518629 16 1 0 0.754935 -2.259941 0.101213 17 1 0 0.898882 -1.611581 -1.514477 18 1 0 0.898878 1.611586 -1.514474 19 1 0 0.754929 2.259943 0.101218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562830 3.817785 4.273074 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 S 2.545541 2.545541 3.848467 4.799803 4.799803 14 O 3.128630 3.128630 4.163438 4.968730 4.968730 15 O 3.749792 3.749792 5.072235 6.110177 6.110177 16 H 3.341158 2.173829 2.775599 4.120517 4.825189 17 H 3.050762 2.171704 3.115107 4.387568 4.872990 18 H 2.171704 3.050762 4.337132 4.872990 4.387568 19 H 2.173829 3.341158 4.524882 4.825189 4.120517 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745761 2.641239 0.000000 9 H 3.913587 4.604427 2.826654 0.000000 10 H 3.417079 5.360681 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826654 4.604427 5.001733 4.313314 13 S 3.848467 1.786496 1.786496 4.372132 5.806038 14 O 4.163438 2.639328 2.639328 4.650423 5.886489 15 O 5.072235 2.668796 2.668796 5.482271 7.117089 16 H 4.524881 3.627852 1.105989 2.660471 4.846430 17 H 4.337132 3.120553 1.106659 3.241059 5.237652 18 H 3.115107 1.106659 3.120553 5.160027 5.952863 19 H 2.775599 1.105989 3.627852 5.448427 5.891638 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 S 5.806038 4.372131 0.000000 14 O 5.886489 4.650422 1.445191 0.000000 15 O 7.117089 5.482271 1.444048 2.488394 0.000000 16 H 5.891638 5.448427 2.446585 2.847073 3.228787 17 H 5.952863 5.160028 2.442307 3.572870 2.811350 18 H 5.237652 3.241059 2.442307 3.572870 2.811351 19 H 4.846430 2.660470 2.446585 2.847073 3.228787 16 17 18 19 16 H 0.000000 17 H 1.746868 0.000000 18 H 4.197606 3.223167 0.000000 19 H 4.519885 4.197606 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783091 0.7128254 0.6359032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578340319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944446369833E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195863 -0.000002244 0.000975536 2 6 -0.000195863 0.000002241 0.000975536 3 6 -0.000425865 0.000039802 -0.000145150 4 6 -0.000706047 -0.000011843 -0.001435766 5 6 -0.000706048 0.000011845 -0.001435768 6 6 -0.000425865 -0.000039802 -0.000145152 7 6 -0.000210612 0.000140901 0.001468643 8 6 -0.000210612 -0.000140905 0.001468642 9 1 -0.000035269 0.000003368 -0.000013464 10 1 -0.000066691 0.000004224 -0.000211896 11 1 -0.000066691 -0.000004224 -0.000211896 12 1 -0.000035268 -0.000003368 -0.000013465 13 16 0.001000228 0.000000000 0.000214184 14 8 0.003187413 0.000000000 0.000127771 15 8 -0.000778932 0.000000005 -0.002306528 16 1 -0.000027001 0.000040893 0.000189487 17 1 -0.000037007 -0.000094437 0.000154899 18 1 -0.000037007 0.000094437 0.000154899 19 1 -0.000027001 -0.000040893 0.000189487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187413 RMS 0.000717529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723126 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23307 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703067 0.712077 -0.347744 2 6 0 -0.703065 -0.712078 -0.347745 3 6 0 -1.881985 -1.412576 -0.119975 4 6 0 -3.062568 -0.697353 0.137161 5 6 0 -3.062570 0.697344 0.137163 6 6 0 -1.881988 1.412571 -0.119971 7 6 0 0.655798 1.321594 -0.463893 8 6 0 0.655802 -1.321592 -0.463896 9 1 0 -1.888741 -2.500739 -0.115918 10 1 0 -3.982714 -1.241617 0.347213 11 1 0 -3.982717 1.241605 0.347216 12 1 0 -1.888748 2.500734 -0.115912 13 16 0 1.693911 0.000002 0.141246 14 8 0 1.664281 0.000001 1.586118 15 8 0 2.972047 0.000005 -0.531092 16 1 0 0.752662 -2.257331 0.117922 17 1 0 0.895957 -1.619975 -1.502296 18 1 0 0.895953 1.619981 -1.502293 19 1 0 0.752656 2.257333 0.117927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493826 2.448637 3.746239 4.273601 3.818012 8 C 2.448637 1.493826 2.562600 3.818012 4.273601 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 S 2.547875 2.547875 3.853653 4.807329 4.807329 14 O 3.138664 3.138664 4.181163 4.992883 4.992883 15 O 3.747950 3.747950 5.072082 6.111420 6.111420 16 H 3.339667 2.173429 2.776971 4.121878 4.825606 17 H 3.054232 2.171206 3.109789 4.382804 4.871112 18 H 2.171206 3.054232 4.338679 4.871112 4.382804 19 H 2.173429 3.339667 4.523953 4.825606 4.121878 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643186 0.000000 9 H 3.913318 4.604997 2.825982 0.000000 10 H 3.417019 5.361319 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361319 4.313278 2.483222 12 H 1.088192 2.825982 4.604997 5.001473 4.313278 13 S 3.853653 1.786191 1.786191 4.376669 5.814474 14 O 4.181163 2.639355 2.639355 4.666325 5.913125 15 O 5.072082 2.667606 2.667606 5.482093 7.119111 16 H 4.523953 3.627202 1.106120 2.662881 4.848508 17 H 4.338679 3.128704 1.106789 3.233007 5.231182 18 H 3.109789 1.106789 3.128704 5.163030 5.950697 19 H 2.776971 1.106120 3.627202 5.447100 5.892278 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 S 5.814474 4.376669 0.000000 14 O 5.913125 4.666325 1.445176 0.000000 15 O 7.119111 5.482093 1.444185 2.488540 0.000000 16 H 5.892278 5.447100 2.445822 2.842920 3.231478 17 H 5.950697 5.163030 2.441780 3.571127 2.806727 18 H 5.231182 3.233007 2.441780 3.571126 2.806728 19 H 4.848508 2.662881 2.445822 2.842920 3.231478 16 17 18 19 16 H 0.000000 17 H 1.746958 0.000000 18 H 4.204661 3.239955 0.000000 19 H 4.514663 4.204661 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809161 0.7111578 0.6342787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647451401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948074686938E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190068 -0.000001841 0.000938931 2 6 -0.000190068 0.000001838 0.000938933 3 6 -0.000404778 0.000038967 -0.000145004 4 6 -0.000663674 -0.000011821 -0.001388316 5 6 -0.000663674 0.000011823 -0.001388316 6 6 -0.000404778 -0.000038968 -0.000145007 7 6 -0.000203508 0.000136761 0.001432655 8 6 -0.000203508 -0.000136765 0.001432654 9 1 -0.000033494 0.000003300 -0.000013486 10 1 -0.000061797 0.000004177 -0.000204488 11 1 -0.000061796 -0.000004177 -0.000204488 12 1 -0.000033494 -0.000003300 -0.000013487 13 16 0.000948073 0.000000000 0.000211108 14 8 0.003084716 0.000000001 0.000097356 15 8 -0.000794520 0.000000004 -0.002224072 16 1 -0.000026488 0.000041445 0.000184781 17 1 -0.000035329 -0.000092132 0.000152731 18 1 -0.000035329 0.000092132 0.000152732 19 1 -0.000026488 -0.000041445 0.000184781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084716 RMS 0.000693944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916669 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47738 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704328 0.711990 -0.340855 2 6 0 -0.704326 -0.711991 -0.340857 3 6 0 -1.884896 -1.412437 -0.121074 4 6 0 -3.067475 -0.697364 0.126942 5 6 0 -3.067476 0.697355 0.126944 6 6 0 -1.884900 1.412432 -0.121071 7 6 0 0.654237 1.322568 -0.453278 8 6 0 0.654241 -1.322566 -0.453281 9 1 0 -1.891637 -2.500610 -0.117127 10 1 0 -3.989265 -1.241657 0.329560 11 1 0 -3.989268 1.241645 0.329563 12 1 0 -1.891644 2.500605 -0.117121 13 16 0 1.696412 0.000002 0.141787 14 8 0 1.681340 0.000001 1.586872 15 8 0 2.967795 0.000005 -0.543517 16 1 0 0.750362 -2.254616 0.134795 17 1 0 0.893086 -1.628461 -1.489934 18 1 0 0.893082 1.628467 -1.489930 19 1 0 0.750356 2.254618 0.134800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274099 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274099 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 S 2.550180 2.550180 3.858737 4.814681 4.814681 14 O 3.148725 3.148725 4.198822 5.016867 5.016866 15 O 3.745995 3.745995 5.071692 6.112309 6.112309 16 H 3.338131 2.173029 2.778367 4.123224 4.825980 17 H 3.057748 2.170719 3.104453 4.378045 4.869268 18 H 2.170719 3.057748 4.340279 4.869268 4.378045 19 H 2.173029 3.338131 4.522977 4.825980 4.123224 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645134 0.000000 9 H 3.913050 4.605558 2.825293 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825293 4.605558 5.001214 4.313243 13 S 3.858737 1.785892 1.785892 4.381117 5.822705 14 O 4.198821 2.639382 2.639382 4.682182 5.939554 15 O 5.071692 2.666433 2.666433 5.481693 7.120721 16 H 4.522977 3.626475 1.106251 2.665358 4.850576 17 H 4.340279 3.136922 1.106919 3.224891 5.224704 18 H 3.104453 1.106919 3.136922 5.166093 5.948568 19 H 2.778367 1.106251 3.626475 5.445712 5.892867 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 S 5.822705 4.381117 0.000000 14 O 5.939554 4.682181 1.445163 0.000000 15 O 7.120721 5.481693 1.444319 2.488679 0.000000 16 H 5.892866 5.445712 2.445069 2.838758 3.234259 17 H 5.948568 5.166093 2.441258 3.569309 2.802146 18 H 5.224704 3.224892 2.441258 3.569309 2.802146 19 H 4.850576 2.665358 2.445069 2.838758 3.234259 16 17 18 19 16 H 0.000000 17 H 1.747051 0.000000 18 H 4.211702 3.256928 0.000000 19 H 4.509235 4.211702 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834286 0.7095305 0.6326944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737154645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951585243178E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184185 -0.000001448 0.000903385 2 6 -0.000184185 0.000001445 0.000903383 3 6 -0.000384280 0.000038141 -0.000144356 4 6 -0.000623019 -0.000011822 -0.001341771 5 6 -0.000623020 0.000011824 -0.001341774 6 6 -0.000384280 -0.000038142 -0.000144358 7 6 -0.000196436 0.000132549 0.001396516 8 6 -0.000196435 -0.000132552 0.001396515 9 1 -0.000031762 0.000003234 -0.000013442 10 1 -0.000057121 0.000004134 -0.000197252 11 1 -0.000057121 -0.000004133 -0.000197253 12 1 -0.000031762 -0.000003234 -0.000013442 13 16 0.000897905 0.000000000 0.000207458 14 8 0.002982848 0.000000001 0.000068064 15 8 -0.000807793 0.000000004 -0.002142689 16 1 -0.000025949 0.000041963 0.000180000 17 1 -0.000033727 -0.000089764 0.000150507 18 1 -0.000033728 0.000089764 0.000150508 19 1 -0.000025949 -0.000041964 0.000180000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982848 RMS 0.000670757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124749 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72169 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705587 0.711902 -0.334002 2 6 0 -0.705585 -0.711904 -0.334003 3 6 0 -1.887752 -1.412299 -0.122204 4 6 0 -3.072240 -0.697375 0.116732 5 6 0 -3.072242 0.697366 0.116734 6 6 0 -1.887756 1.412294 -0.122200 7 6 0 0.652678 1.323542 -0.442581 8 6 0 0.652681 -1.323539 -0.442584 9 1 0 -1.894474 -2.500482 -0.118370 10 1 0 -3.995606 -1.241696 0.311952 11 1 0 -3.995609 1.241684 0.311955 12 1 0 -1.894481 2.500477 -0.118364 13 16 0 1.698853 0.000002 0.142336 14 8 0 1.698394 0.000001 1.587490 15 8 0 2.963330 0.000005 -0.555900 16 1 0 0.748037 -2.251796 0.151828 17 1 0 0.890268 -1.637036 -1.477391 18 1 0 0.890263 1.637042 -1.477388 19 1 0 0.748031 2.251798 0.151832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409238 1.404001 0.000000 5 C 2.409238 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274570 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274570 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912784 3.415939 2.166472 13 S 2.552456 2.552456 3.863718 4.821859 4.821859 14 O 3.158807 3.158807 4.216407 5.040676 5.040675 15 O 3.743927 3.743927 5.071064 6.112845 6.112845 16 H 3.336549 2.172629 2.779790 4.124558 4.826316 17 H 3.061307 2.170242 3.099102 4.373290 4.867459 18 H 2.170242 3.061307 4.341932 4.867458 4.373290 19 H 2.172629 3.336549 4.521953 4.826316 4.124558 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747165 2.647081 0.000000 9 H 3.912784 4.606110 2.824590 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824590 4.606110 5.000958 4.313207 13 S 3.863718 1.785600 1.785600 4.385475 5.830733 14 O 4.216406 2.639408 2.639408 4.697986 5.965773 15 O 5.071064 2.665278 2.665278 5.481070 7.121922 16 H 4.521952 3.625666 1.106381 2.667905 4.852638 17 H 4.341932 3.145203 1.107047 3.216717 5.218218 18 H 3.099102 1.107047 3.145203 5.169216 5.946476 19 H 2.779790 1.106381 3.625666 5.444263 5.893406 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 S 5.830733 4.385475 0.000000 14 O 5.965772 4.697986 1.445155 0.000000 15 O 7.121922 5.481070 1.444450 2.488812 0.000000 16 H 5.893405 5.444263 2.444328 2.834589 3.237130 17 H 5.946477 5.169216 2.440742 3.567416 2.797612 18 H 5.218219 3.216717 2.440742 3.567416 2.797612 19 H 4.852638 2.667905 2.444328 2.834589 3.237130 16 17 18 19 16 H 0.000000 17 H 1.747144 0.000000 18 H 4.218724 3.274078 0.000000 19 H 4.503594 4.218724 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858493 0.7079431 0.6311501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847555660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954979980843E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178231 -0.000001093 0.000868817 2 6 -0.000178231 0.000001091 0.000868820 3 6 -0.000364406 0.000037324 -0.000143284 4 6 -0.000584015 -0.000011863 -0.001296091 5 6 -0.000584014 0.000011865 -0.001296089 6 6 -0.000364407 -0.000037325 -0.000143286 7 6 -0.000189420 0.000128294 0.001360263 8 6 -0.000189420 -0.000128298 0.001360262 9 1 -0.000030078 0.000003168 -0.000013348 10 1 -0.000052658 0.000004093 -0.000190185 11 1 -0.000052658 -0.000004092 -0.000190184 12 1 -0.000030078 -0.000003168 -0.000013348 13 16 0.000849660 0.000000000 0.000203371 14 8 0.002881954 0.000000001 0.000039988 15 8 -0.000818828 0.000000003 -0.002062469 16 1 -0.000025388 0.000042446 0.000175154 17 1 -0.000032198 -0.000087336 0.000148227 18 1 -0.000032198 0.000087335 0.000148227 19 1 -0.000025388 -0.000042447 0.000175154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881954 RMS 0.000647973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346460 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96599 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706844 0.711815 -0.327183 2 6 0 -0.706842 -0.711816 -0.327185 3 6 0 -1.890550 -1.412163 -0.123362 4 6 0 -3.076865 -0.697387 0.106531 5 6 0 -3.076867 0.697378 0.106532 6 6 0 -1.890553 1.412158 -0.123359 7 6 0 0.651119 1.324513 -0.431805 8 6 0 0.651123 -1.324511 -0.431808 9 1 0 -1.897252 -2.500355 -0.119645 10 1 0 -4.001739 -1.241734 0.294386 11 1 0 -4.001742 1.241722 0.294390 12 1 0 -1.897259 2.500350 -0.119639 13 16 0 1.701236 0.000002 0.142891 14 8 0 1.715439 0.000001 1.587970 15 8 0 2.958653 0.000005 -0.568240 16 1 0 0.745689 -2.248867 0.169016 17 1 0 0.887501 -1.645696 -1.464668 18 1 0 0.887496 1.645702 -1.464664 19 1 0 0.745683 2.248869 0.169020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449825 3.747614 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 S 2.554701 2.554701 3.868595 4.828864 4.828864 14 O 3.168903 3.168903 4.233913 5.064306 5.064305 15 O 3.741744 3.741744 5.070197 6.113031 6.113031 16 H 3.334922 2.172231 2.781243 4.125884 4.826614 17 H 3.064909 2.169776 3.093736 4.368541 4.865684 18 H 2.169776 3.064909 4.343635 4.865684 4.368541 19 H 2.172231 3.334922 4.520881 4.826614 4.125884 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649024 0.000000 9 H 3.912520 4.606653 2.823875 0.000000 10 H 3.416834 5.363028 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363028 4.313171 2.483456 12 H 1.088219 2.823875 4.606653 5.000705 4.313171 13 S 3.868594 1.785315 1.785315 4.389741 5.838560 14 O 4.233912 2.639432 2.639432 4.713731 5.991776 15 O 5.070197 2.664142 2.664141 5.480223 7.122717 16 H 4.520881 3.624773 1.106511 2.670526 4.854699 17 H 4.343635 3.153542 1.107174 3.208485 5.211729 18 H 3.093736 1.107174 3.153542 5.172396 5.944423 19 H 2.781243 1.106511 3.624773 5.442753 5.893898 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 S 5.838560 4.389741 0.000000 14 O 5.991776 4.713731 1.445149 0.000000 15 O 7.122717 5.480223 1.444577 2.488940 0.000000 16 H 5.893898 5.442753 2.443597 2.830416 3.240090 17 H 5.944423 5.172396 2.440232 3.565445 2.793132 18 H 5.211729 3.208485 2.440232 3.565445 2.793132 19 H 4.854699 2.670526 2.443597 2.830416 3.240090 16 17 18 19 16 H 0.000000 17 H 1.747240 0.000000 18 H 4.225717 3.291398 0.000000 19 H 4.497736 4.225717 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881804 0.7063957 0.6296455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978725684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958260845133E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172312 -0.000000618 0.000835200 2 6 -0.000172313 0.000000616 0.000835197 3 6 -0.000344991 0.000036514 -0.000141891 4 6 -0.000546698 -0.000011787 -0.001251218 5 6 -0.000546699 0.000011789 -0.001251222 6 6 -0.000344991 -0.000036514 -0.000141892 7 6 -0.000182463 0.000123985 0.001323941 8 6 -0.000182462 -0.000123989 0.001323939 9 1 -0.000028443 0.000003103 -0.000013213 10 1 -0.000048398 0.000004054 -0.000183275 11 1 -0.000048398 -0.000004054 -0.000183276 12 1 -0.000028443 -0.000003104 -0.000013213 13 16 0.000803278 0.000000000 0.000198934 14 8 0.002782156 0.000000001 0.000013156 15 8 -0.000827732 0.000000003 -0.001983462 16 1 -0.000024810 0.000042894 0.000170250 17 1 -0.000030735 -0.000084857 0.000145897 18 1 -0.000030736 0.000084856 0.000145897 19 1 -0.000024810 -0.000042895 0.000170250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782156 RMS 0.000625592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583491 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21030 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708097 0.711728 -0.320398 2 6 0 -0.708096 -0.711729 -0.320399 3 6 0 -1.893289 -1.412028 -0.124548 4 6 0 -3.081351 -0.697400 0.096337 5 6 0 -3.081353 0.697391 0.096339 6 6 0 -1.893292 1.412023 -0.124544 7 6 0 0.649563 1.325482 -0.420950 8 6 0 0.649566 -1.325480 -0.420953 9 1 0 -1.899969 -2.500229 -0.120951 10 1 0 -4.007666 -1.241771 0.276864 11 1 0 -4.007669 1.241759 0.276867 12 1 0 -1.899975 2.500224 -0.120945 13 16 0 1.703559 0.000002 0.143451 14 8 0 1.732471 0.000001 1.588309 15 8 0 2.953764 0.000005 -0.580533 16 1 0 0.743318 -2.245828 0.186355 17 1 0 0.884784 -1.654438 -1.451764 18 1 0 0.884779 1.654444 -1.451760 19 1 0 0.743312 2.245829 0.186359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450220 3.748054 4.275436 3.818614 8 C 2.450220 1.493334 2.561534 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 S 2.556912 2.556912 3.873366 4.835696 4.835696 14 O 3.179008 3.179008 4.251333 5.087753 5.087753 15 O 3.739445 3.739445 5.069091 6.112867 6.112867 16 H 3.333248 2.171833 2.782729 4.127206 4.826878 17 H 3.068551 2.169320 3.088358 4.363802 4.863946 18 H 2.169320 3.068551 4.345389 4.863945 4.363802 19 H 2.171833 3.333248 4.519762 4.826878 4.127206 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748054 2.650962 0.000000 9 H 3.912260 4.607188 2.823148 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823148 4.607188 5.000454 4.313136 13 S 3.873366 1.785036 1.785036 4.393914 5.846186 14 O 4.251333 2.639453 2.639454 4.729412 6.017562 15 O 5.069091 2.663025 2.663025 5.479152 7.123106 16 H 4.519762 3.623792 1.106640 2.673223 4.856766 17 H 4.345389 3.161935 1.107300 3.200199 5.205239 18 H 3.088358 1.107300 3.161935 5.175634 5.942409 19 H 2.782729 1.106640 3.623792 5.441181 5.894348 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 S 5.846186 4.393914 0.000000 14 O 6.017562 4.729411 1.445147 0.000000 15 O 7.123106 5.479152 1.444702 2.489063 0.000000 16 H 5.894348 5.441181 2.442878 2.826242 3.243139 17 H 5.942409 5.175634 2.439729 3.563395 2.788710 18 H 5.205239 3.200199 2.439729 3.563395 2.788710 19 H 4.856766 2.673223 2.442878 2.826242 3.243139 16 17 18 19 16 H 0.000000 17 H 1.747337 0.000000 18 H 4.232677 3.308882 0.000000 19 H 4.491657 4.232677 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904240 0.7048879 0.6281802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130729261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961429783532E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166367 -0.000000176 0.000802458 2 6 -0.000166366 0.000000174 0.000802462 3 6 -0.000326205 0.000035713 -0.000140191 4 6 -0.000510938 -0.000011743 -0.001207168 5 6 -0.000510937 0.000011745 -0.001207165 6 6 -0.000326205 -0.000035714 -0.000140193 7 6 -0.000175579 0.000119644 0.001287589 8 6 -0.000175578 -0.000119648 0.001287588 9 1 -0.000026857 0.000003039 -0.000013042 10 1 -0.000044337 0.000004017 -0.000176516 11 1 -0.000044336 -0.000004016 -0.000176515 12 1 -0.000026857 -0.000003039 -0.000013043 13 16 0.000758706 0.000000000 0.000194223 14 8 0.002683549 0.000000002 -0.000012384 15 8 -0.000834584 0.000000002 -0.001905732 16 1 -0.000024218 0.000043304 0.000165295 17 1 -0.000029336 -0.000082328 0.000143519 18 1 -0.000029336 0.000082328 0.000143519 19 1 -0.000024218 -0.000043304 0.000165295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683549 RMS 0.000603619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836396 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45461 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709347 0.711641 -0.313646 2 6 0 -0.709345 -0.711642 -0.313647 3 6 0 -1.895968 -1.411894 -0.125759 4 6 0 -3.085697 -0.697414 0.086152 5 6 0 -3.085699 0.697405 0.086154 6 6 0 -1.895972 1.411889 -0.125756 7 6 0 0.648008 1.326448 -0.410018 8 6 0 0.648012 -1.326445 -0.410021 9 1 0 -1.902623 -2.500105 -0.122284 10 1 0 -4.013388 -1.241808 0.259382 11 1 0 -4.013391 1.241796 0.259385 12 1 0 -1.902630 2.500100 -0.122278 13 16 0 1.705823 0.000002 0.144016 14 8 0 1.749486 0.000001 1.588506 15 8 0 2.948664 0.000005 -0.592775 16 1 0 0.740927 -2.242675 0.203841 17 1 0 0.882117 -1.663259 -1.438679 18 1 0 0.882112 1.663264 -1.438676 19 1 0 0.740921 2.242677 0.203846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 S 2.559088 2.559088 3.878032 4.842356 4.842356 14 O 3.189118 3.189118 4.268664 5.111013 5.111013 15 O 3.737029 3.737029 5.067744 6.112353 6.112353 16 H 3.331527 2.171438 2.784250 4.128527 4.827110 17 H 3.072232 2.168875 3.082969 4.359073 4.862244 18 H 2.168875 3.072232 4.347192 4.862243 4.359073 19 H 2.171438 3.331527 4.518596 4.827110 4.128527 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652892 0.000000 9 H 3.912002 4.607713 2.822412 0.000000 10 H 3.416708 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822412 4.607713 5.000205 4.313101 13 S 3.878032 1.784764 1.784764 4.397993 5.853613 14 O 4.268663 2.639472 2.639472 4.745022 6.043126 15 O 5.067744 2.661930 2.661930 5.477856 7.123092 16 H 4.518596 3.622719 1.106769 2.676002 4.858840 17 H 4.347192 3.170378 1.107424 3.191862 5.198750 18 H 3.082969 1.107424 3.170378 5.178927 5.940435 19 H 2.784250 1.106769 3.622719 5.439546 5.894757 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 S 5.853612 4.397993 0.000000 14 O 6.043126 4.745022 1.445149 0.000000 15 O 7.123092 5.477856 1.444824 2.489180 0.000000 16 H 5.894757 5.439546 2.442172 2.822070 3.246277 17 H 5.940435 5.178927 2.439233 3.561265 2.784352 18 H 5.198750 3.191863 2.439233 3.561265 2.784353 19 H 4.858840 2.676002 2.442172 2.822070 3.246277 16 17 18 19 16 H 0.000000 17 H 1.747435 0.000000 18 H 4.239594 3.326523 0.000000 19 H 4.485351 4.239594 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925821 0.7034198 0.6267541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303618661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964488744345E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160433 0.000000279 0.000770579 2 6 -0.000160434 -0.000000281 0.000770574 3 6 -0.000308001 0.000034922 -0.000138238 4 6 -0.000476716 -0.000011685 -0.001163904 5 6 -0.000476717 0.000011686 -0.001163911 6 6 -0.000308000 -0.000034922 -0.000138238 7 6 -0.000168776 0.000115278 0.001251244 8 6 -0.000168775 -0.000115282 0.001251243 9 1 -0.000025323 0.000002976 -0.000012844 10 1 -0.000040466 0.000003981 -0.000169900 11 1 -0.000040467 -0.000003980 -0.000169902 12 1 -0.000025323 -0.000002976 -0.000012844 13 16 0.000715900 0.000000001 0.000189295 14 8 0.002586216 0.000000001 -0.000036612 15 8 -0.000839466 0.000000002 -0.001829325 16 1 -0.000023614 0.000043675 0.000160296 17 1 -0.000027996 -0.000079755 0.000141097 18 1 -0.000027997 0.000079755 0.000141097 19 1 -0.000023613 -0.000043676 0.000160296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586216 RMS 0.000582053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106447 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69892 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710591 0.711555 -0.306926 2 6 0 -0.710589 -0.711556 -0.306927 3 6 0 -1.898587 -1.411763 -0.126996 4 6 0 -3.089905 -0.697428 0.075976 5 6 0 -3.089907 0.697420 0.075977 6 6 0 -1.898591 1.411758 -0.126993 7 6 0 0.646457 1.327408 -0.399009 8 6 0 0.646461 -1.327405 -0.399012 9 1 0 -1.905215 -2.499983 -0.123644 10 1 0 -4.018907 -1.241843 0.241942 11 1 0 -4.018910 1.241831 0.241945 12 1 0 -1.905222 2.499978 -0.123638 13 16 0 1.708029 0.000002 0.144586 14 8 0 1.766482 0.000001 1.588557 15 8 0 2.943354 0.000005 -0.604966 16 1 0 0.738515 -2.239406 0.221471 17 1 0 0.879498 -1.672154 -1.425414 18 1 0 0.879493 1.672160 -1.425410 19 1 0 0.738509 2.239408 0.221475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 C 1.493095 2.451005 3.748906 4.276210 3.818758 8 C 2.451005 1.493095 2.560932 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415659 2.166227 13 S 2.561229 2.561229 3.882591 4.848843 4.848843 14 O 3.199227 3.199227 4.285898 5.134082 5.134082 15 O 3.734494 3.734494 5.066156 6.111490 6.111490 16 H 3.329757 2.171044 2.785809 4.129850 4.827311 17 H 3.075950 2.168441 3.077572 4.354356 4.860579 18 H 2.168441 3.075950 4.349044 4.860579 4.354356 19 H 2.171044 3.329757 4.517383 4.827311 4.129850 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748906 2.654813 0.000000 9 H 3.911747 4.608229 2.821669 0.000000 10 H 3.416643 5.364466 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313066 2.483674 12 H 1.088245 2.821669 4.608229 4.999960 4.313066 13 S 3.882591 1.784499 1.784499 4.401977 5.860840 14 O 4.285898 2.639486 2.639486 4.760557 6.068465 15 O 5.066156 2.660856 2.660856 5.476334 7.122677 16 H 4.517383 3.621551 1.106896 2.678864 4.860928 17 H 4.349044 3.178866 1.107546 3.183478 5.192265 18 H 3.077572 1.107546 3.178866 5.182275 5.938502 19 H 2.785809 1.106896 3.621551 5.437850 5.895128 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 S 5.860840 4.401977 0.000000 14 O 6.068465 4.760557 1.445154 0.000000 15 O 7.122677 5.476334 1.444942 2.489292 0.000000 16 H 5.895128 5.437849 2.441479 2.817904 3.249504 17 H 5.938502 5.182275 2.438744 3.559054 2.780064 18 H 5.192265 3.183478 2.438744 3.559054 2.780064 19 H 4.860928 2.678864 2.441479 2.817904 3.249504 16 17 18 19 16 H 0.000000 17 H 1.747535 0.000000 18 H 4.246462 3.344314 0.000000 19 H 4.478814 4.246462 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946566 0.7019912 0.6253668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497438767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967439674751E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154525 0.000000739 0.000739514 2 6 -0.000154524 -0.000000741 0.000739519 3 6 -0.000290386 0.000034141 -0.000136060 4 6 -0.000443990 -0.000011619 -0.001121438 5 6 -0.000443989 0.000011621 -0.001121434 6 6 -0.000290387 -0.000034141 -0.000136064 7 6 -0.000162061 0.000110900 0.001214939 8 6 -0.000162060 -0.000110903 0.001214937 9 1 -0.000023839 0.000002914 -0.000012621 10 1 -0.000036782 0.000003946 -0.000163429 11 1 -0.000036782 -0.000003946 -0.000163428 12 1 -0.000023839 -0.000002914 -0.000012622 13 16 0.000674815 0.000000000 0.000184195 14 8 0.002490228 0.000000002 -0.000059512 15 8 -0.000842450 0.000000002 -0.001754279 16 1 -0.000022999 0.000044006 0.000155259 17 1 -0.000026715 -0.000077143 0.000138632 18 1 -0.000026714 0.000077142 0.000138632 19 1 -0.000022999 -0.000044007 0.000155259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490228 RMS 0.000560895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394699 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94322 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711829 0.711469 -0.300237 2 6 0 -0.711827 -0.711470 -0.300239 3 6 0 -1.901144 -1.411633 -0.128257 4 6 0 -3.093973 -0.697443 0.065809 5 6 0 -3.093975 0.697435 0.065810 6 6 0 -1.901148 1.411628 -0.128254 7 6 0 0.644909 1.328362 -0.387927 8 6 0 0.644913 -1.328360 -0.387929 9 1 0 -1.907743 -2.499862 -0.125028 10 1 0 -4.024225 -1.241878 0.224544 11 1 0 -4.024228 1.241866 0.224547 12 1 0 -1.907750 2.499857 -0.125022 13 16 0 1.710175 0.000002 0.145160 14 8 0 1.783453 0.000001 1.588462 15 8 0 2.937834 0.000005 -0.617101 16 1 0 0.736084 -2.236020 0.239239 17 1 0 0.876927 -1.681121 -1.411968 18 1 0 0.876923 1.681126 -1.411965 19 1 0 0.736078 2.236021 0.239244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390783 2.439592 2.823260 2.430776 1.403770 7 C 1.492978 2.451395 3.749318 4.276565 3.818796 8 C 2.451395 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 S 2.563331 2.563331 3.887042 4.855159 4.855159 14 O 3.209331 3.209331 4.303033 5.156956 5.156956 15 O 3.731840 3.731840 5.064326 6.110278 6.110278 16 H 3.327939 2.170653 2.787407 4.131179 4.827483 17 H 3.079704 2.168019 3.072168 4.349655 4.858953 18 H 2.168019 3.079704 4.350944 4.858953 4.349655 19 H 2.170653 3.327939 4.516124 4.827483 4.131179 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749318 2.656722 0.000000 9 H 3.911496 4.608736 2.820919 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820919 4.608736 4.999718 4.313031 13 S 3.887042 1.784240 1.784240 4.405866 5.867871 14 O 4.303032 2.639496 2.639496 4.776012 6.093575 15 O 5.064326 2.659805 2.659805 5.474586 7.121861 16 H 4.516124 3.620286 1.107023 2.681814 4.863032 17 H 4.350944 3.187395 1.107667 3.175050 5.185788 18 H 3.072168 1.107667 3.187395 5.185675 5.936611 19 H 2.787407 1.107023 3.620286 5.436090 5.895463 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 S 5.867870 4.405866 0.000000 14 O 6.093575 4.776012 1.445161 0.000000 15 O 7.121861 5.474586 1.445057 2.489399 0.000000 16 H 5.895463 5.436090 2.440799 2.813747 3.252818 17 H 5.936611 5.185676 2.438263 3.556760 2.775848 18 H 5.185788 3.175050 2.438263 3.556760 2.775849 19 H 4.863032 2.681814 2.440799 2.813747 3.252818 16 17 18 19 16 H 0.000000 17 H 1.747637 0.000000 18 H 4.253274 3.362248 0.000000 19 H 4.472041 4.253274 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966493 0.7006019 0.6240182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3712227562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970284519091E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148653 0.000001204 0.000709264 2 6 -0.000148653 -0.000001206 0.000709259 3 6 -0.000273358 0.000033371 -0.000133689 4 6 -0.000412719 -0.000011542 -0.001079741 5 6 -0.000412721 0.000011544 -0.001079749 6 6 -0.000273358 -0.000033371 -0.000133689 7 6 -0.000155440 0.000106517 0.001178702 8 6 -0.000155440 -0.000106520 0.001178701 9 1 -0.000022408 0.000002852 -0.000012378 10 1 -0.000033278 0.000003912 -0.000157094 11 1 -0.000033278 -0.000003912 -0.000157096 12 1 -0.000022408 -0.000002852 -0.000012379 13 16 0.000635411 0.000000001 0.000178961 14 8 0.002395640 0.000000002 -0.000081079 15 8 -0.000843609 0.000000002 -0.001680629 16 1 -0.000022377 0.000044297 0.000150190 17 1 -0.000025487 -0.000074495 0.000136128 18 1 -0.000025488 0.000074495 0.000136128 19 1 -0.000022377 -0.000044297 0.000150190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395640 RMS 0.000540145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702490 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18753 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713060 0.711384 -0.293581 2 6 0 -0.713058 -0.711385 -0.293582 3 6 0 -1.903638 -1.411504 -0.129542 4 6 0 -3.097904 -0.697459 0.055651 5 6 0 -3.097906 0.697450 0.055653 6 6 0 -1.903642 1.411499 -0.129539 7 6 0 0.643364 1.329310 -0.376770 8 6 0 0.643368 -1.329307 -0.376773 9 1 0 -1.910207 -2.499742 -0.126437 10 1 0 -4.029342 -1.241911 0.207187 11 1 0 -4.029345 1.241900 0.207190 12 1 0 -1.910214 2.499737 -0.126431 13 16 0 1.712262 0.000002 0.145737 14 8 0 1.800398 0.000001 1.588219 15 8 0 2.932105 0.000005 -0.629179 16 1 0 0.733636 -2.232513 0.257142 17 1 0 0.874404 -1.690155 -1.398341 18 1 0 0.874399 1.690160 -1.398338 19 1 0 0.733630 2.232515 0.257146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390884 2.439475 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276900 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 S 2.565395 2.565395 3.891384 4.861303 4.861303 14 O 3.219427 3.219427 4.320062 5.179631 5.179631 15 O 3.729064 3.729064 5.062253 6.108720 6.108720 16 H 3.326072 2.170265 2.789049 4.132516 4.827628 17 H 3.083493 2.167607 3.066760 4.344971 4.857366 18 H 2.167607 3.083493 4.352891 4.857366 4.344971 19 H 2.170265 3.326072 4.514818 4.827628 4.132516 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658617 0.000000 9 H 3.911249 4.609234 2.820165 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820165 4.609234 4.999480 4.312996 13 S 3.891384 1.783988 1.783988 4.409658 5.874703 14 O 4.320062 2.639502 2.639502 4.791383 6.118452 15 O 5.062253 2.658777 2.658777 5.472611 7.120646 16 H 4.514818 3.618919 1.107148 2.684855 4.865156 17 H 4.352891 3.195959 1.107786 3.166580 5.179321 18 H 3.066760 1.107786 3.195959 5.189128 5.934764 19 H 2.789049 1.107148 3.618919 5.434268 5.895763 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 S 5.874703 4.409658 0.000000 14 O 6.118452 4.791383 1.445172 0.000000 15 O 7.120646 5.472611 1.445168 2.489501 0.000000 16 H 5.895763 5.434267 2.440132 2.809603 3.256220 17 H 5.934764 5.189128 2.437789 3.554383 2.771711 18 H 5.179321 3.166580 2.437789 3.554383 2.771712 19 H 4.865156 2.684855 2.440132 2.809603 3.256220 16 17 18 19 16 H 0.000000 17 H 1.747739 0.000000 18 H 4.260023 3.380316 0.000000 19 H 4.465027 4.260023 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985621 0.6992518 0.6227080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948022551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973025216063E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142842 0.000001694 0.000679787 2 6 -0.000142841 -0.000001695 0.000679794 3 6 -0.000256887 0.000032607 -0.000131144 4 6 -0.000382885 -0.000011430 -0.001038834 5 6 -0.000382884 0.000011432 -0.001038828 6 6 -0.000256888 -0.000032608 -0.000131148 7 6 -0.000148923 0.000102142 0.001142565 8 6 -0.000148923 -0.000102144 0.001142564 9 1 -0.000021025 0.000002792 -0.000012117 10 1 -0.000029955 0.000003877 -0.000150897 11 1 -0.000029954 -0.000003877 -0.000150896 12 1 -0.000021025 -0.000002792 -0.000012117 13 16 0.000597683 0.000000000 0.000173613 14 8 0.002302502 0.000000002 -0.000101307 15 8 -0.000843026 0.000000001 -0.001608395 16 1 -0.000021748 0.000044544 0.000145093 17 1 -0.000024315 -0.000071816 0.000133586 18 1 -0.000024315 0.000071816 0.000133587 19 1 -0.000021749 -0.000044545 0.000145093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302502 RMS 0.000519801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030973 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43184 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714283 0.711300 -0.286955 2 6 0 -0.714281 -0.711301 -0.286956 3 6 0 -1.906070 -1.411378 -0.130850 4 6 0 -3.101697 -0.697475 0.045504 5 6 0 -3.101699 0.697466 0.045505 6 6 0 -1.906073 1.411373 -0.130846 7 6 0 0.641824 1.330249 -0.365542 8 6 0 0.641828 -1.330247 -0.365545 9 1 0 -1.912605 -2.499625 -0.127869 10 1 0 -4.034260 -1.241944 0.189871 11 1 0 -4.034263 1.241932 0.189874 12 1 0 -1.912612 2.499620 -0.127863 13 16 0 1.714290 0.000002 0.146317 14 8 0 1.817312 0.000001 1.587826 15 8 0 2.926167 0.000005 -0.641196 16 1 0 0.731170 -2.228884 0.275174 17 1 0 0.871927 -1.699253 -1.384534 18 1 0 0.871922 1.699258 -1.384530 19 1 0 0.731164 2.228885 0.275179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750115 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395762 2.158880 1.089478 2.156809 11 H 3.395762 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 S 2.567419 2.567419 3.895616 4.867275 4.867275 14 O 3.229509 3.229509 4.336982 5.202103 5.202103 15 O 3.726165 3.726165 5.059937 6.106814 6.106814 16 H 3.324154 2.169880 2.790735 4.133864 4.827748 17 H 3.087314 2.167206 3.061350 4.340306 4.855819 18 H 2.167206 3.087314 4.354884 4.855819 4.340306 19 H 2.169880 3.324155 4.513466 4.827748 4.133864 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660496 0.000000 9 H 3.911005 4.609722 2.819408 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819408 4.609722 4.999245 4.312963 13 S 3.895616 1.783743 1.783743 4.413353 5.881340 14 O 4.336981 2.639504 2.639504 4.806664 6.143093 15 O 5.059937 2.657773 2.657773 5.470408 7.119034 16 H 4.513466 3.617448 1.107272 2.687990 4.867304 17 H 4.354884 3.204555 1.107903 3.158073 5.172867 18 H 3.061350 1.107903 3.204555 5.192630 5.932962 19 H 2.790735 1.107272 3.617448 5.432382 5.896032 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 S 5.881339 4.413353 0.000000 14 O 6.143093 4.806664 1.445186 0.000000 15 O 7.119034 5.470409 1.445276 2.489599 0.000000 16 H 5.896032 5.432381 2.439480 2.805474 3.259707 17 H 5.932962 5.192631 2.437323 3.551921 2.767657 18 H 5.172867 3.158073 2.437323 3.551921 2.767657 19 H 4.867304 2.687990 2.439480 2.805474 3.259707 16 17 18 19 16 H 0.000000 17 H 1.747843 0.000000 18 H 4.266700 3.398511 0.000000 19 H 4.457769 4.266700 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003965 0.6979409 0.6214361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204846931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975663697033E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137074 0.000002164 0.000651093 2 6 -0.000137075 -0.000002166 0.000651089 3 6 -0.000241033 0.000031861 -0.000128442 4 6 -0.000354415 -0.000011338 -0.000998689 5 6 -0.000354417 0.000011340 -0.000998697 6 6 -0.000241033 -0.000031862 -0.000128441 7 6 -0.000142507 0.000097780 0.001106547 8 6 -0.000142507 -0.000097782 0.001106546 9 1 -0.000019696 0.000002733 -0.000011842 10 1 -0.000026794 0.000003845 -0.000144834 11 1 -0.000026794 -0.000003845 -0.000144836 12 1 -0.000019696 -0.000002733 -0.000011842 13 16 0.000561522 0.000000001 0.000168195 14 8 0.002210862 0.000000002 -0.000120208 15 8 -0.000840729 0.000000001 -0.001537615 16 1 -0.000021115 0.000044748 0.000139979 17 1 -0.000023192 -0.000069109 0.000131009 18 1 -0.000023192 0.000069109 0.000131009 19 1 -0.000021115 -0.000044748 0.000139978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210862 RMS 0.000499861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382466 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67615 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715498 0.711216 -0.280360 2 6 0 -0.715496 -0.711218 -0.280361 3 6 0 -1.908437 -1.411254 -0.132180 4 6 0 -3.105352 -0.697491 0.035367 5 6 0 -3.105354 0.697482 0.035368 6 6 0 -1.908441 1.411249 -0.132176 7 6 0 0.640288 1.331179 -0.354243 8 6 0 0.640292 -1.331177 -0.354246 9 1 0 -1.914937 -2.499510 -0.129322 10 1 0 -4.038980 -1.241976 0.172598 11 1 0 -4.038983 1.241964 0.172601 12 1 0 -1.914944 2.499505 -0.129316 13 16 0 1.716259 0.000002 0.146899 14 8 0 1.834192 0.000001 1.587282 15 8 0 2.920021 0.000005 -0.653151 16 1 0 0.728688 -2.225130 0.293333 17 1 0 0.869497 -1.708410 -1.370546 18 1 0 0.869492 1.708415 -1.370542 19 1 0 0.728682 2.225131 0.293338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750500 4.277513 3.818796 8 C 2.452548 1.492638 2.559637 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910765 3.415402 2.165983 13 S 2.569401 2.569401 3.899737 4.873076 4.873076 14 O 3.239573 3.239573 4.353787 5.224369 5.224369 15 O 3.723143 3.723143 5.057378 6.104562 6.104562 16 H 3.322187 2.169498 2.792468 4.135225 4.827844 17 H 3.091166 2.166817 3.055939 4.335662 4.854312 18 H 2.166817 3.091165 4.356922 4.854312 4.335662 19 H 2.169498 3.322187 4.512068 4.827844 4.135225 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750500 2.662356 0.000000 9 H 3.910765 4.610200 2.818650 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818650 4.610200 4.999014 4.312929 13 S 3.899737 1.783505 1.783505 4.416950 5.887780 14 O 4.353787 2.639501 2.639501 4.821852 6.167495 15 O 5.057378 2.656794 2.656794 5.467979 7.117027 16 H 4.512068 3.615868 1.107395 2.691221 4.869479 17 H 4.356922 3.213177 1.108019 3.149531 5.166430 18 H 3.055940 1.108019 3.213177 5.196182 5.931204 19 H 2.792468 1.107395 3.615868 5.430432 5.896270 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 S 5.887780 4.416950 0.000000 14 O 6.167495 4.821851 1.445203 0.000000 15 O 7.117027 5.467979 1.445380 2.489692 0.000000 16 H 5.896270 5.430432 2.438843 2.801366 3.263280 17 H 5.931204 5.196182 2.436866 3.549373 2.763690 18 H 5.166430 3.149531 2.436866 3.549373 2.763691 19 H 4.869479 2.691221 2.438843 2.801366 3.263280 16 17 18 19 16 H 0.000000 17 H 1.747947 0.000000 18 H 4.273299 3.416825 0.000000 19 H 4.450261 4.273299 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021544 0.6966689 0.6202023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482730044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978201882780E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131378 0.000002633 0.000623145 2 6 -0.000131377 -0.000002635 0.000623150 3 6 -0.000225758 0.000031130 -0.000125592 4 6 -0.000327295 -0.000011241 -0.000959331 5 6 -0.000327294 0.000011243 -0.000959324 6 6 -0.000225759 -0.000031130 -0.000125596 7 6 -0.000136202 0.000093443 0.001070676 8 6 -0.000136202 -0.000093445 0.001070676 9 1 -0.000018417 0.000002674 -0.000011554 10 1 -0.000023798 0.000003813 -0.000138908 11 1 -0.000023797 -0.000003813 -0.000138907 12 1 -0.000018417 -0.000002674 -0.000011555 13 16 0.000526927 0.000000000 0.000162723 14 8 0.002120754 0.000000003 -0.000137785 15 8 -0.000836798 0.000000001 -0.001468304 16 1 -0.000020476 0.000044907 0.000134847 17 1 -0.000022119 -0.000066378 0.000128395 18 1 -0.000022118 0.000066378 0.000128396 19 1 -0.000020477 -0.000044907 0.000134848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120754 RMS 0.000480324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758268 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92045 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716703 0.711134 -0.273795 2 6 0 -0.716701 -0.711135 -0.273796 3 6 0 -1.910739 -1.411132 -0.133531 4 6 0 -3.108869 -0.697508 0.025240 5 6 0 -3.108871 0.697499 0.025242 6 6 0 -1.910743 1.411127 -0.133528 7 6 0 0.638757 1.332099 -0.342875 8 6 0 0.638761 -1.332096 -0.342878 9 1 0 -1.917202 -2.499396 -0.130796 10 1 0 -4.043503 -1.242007 0.155366 11 1 0 -4.043507 1.241995 0.155369 12 1 0 -1.917209 2.499391 -0.130790 13 16 0 1.718169 0.000002 0.147483 14 8 0 1.851036 0.000001 1.586586 15 8 0 2.913668 0.000005 -0.665041 16 1 0 0.726190 -2.221249 0.311612 17 1 0 0.867112 -1.717622 -1.356377 18 1 0 0.867107 1.717628 -1.356374 19 1 0 0.726184 2.221251 0.311617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492528 2.452926 3.750876 4.277793 3.818762 8 C 2.452926 1.492528 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910530 3.415343 2.165923 13 S 2.571340 2.571340 3.903747 4.878705 4.878705 14 O 3.249617 3.249617 4.370474 5.246425 5.246425 15 O 3.719996 3.719996 5.054573 6.101964 6.101964 16 H 3.320168 2.169120 2.794250 4.136602 4.827918 17 H 3.095046 2.166440 3.050531 4.331042 4.852847 18 H 2.166440 3.095046 4.359003 4.852847 4.331042 19 H 2.169120 3.320168 4.510624 4.827918 4.136602 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664195 0.000000 9 H 3.910530 4.610668 2.817892 0.000000 10 H 3.416321 5.366361 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366361 4.312896 2.484002 12 H 1.088287 2.817892 4.610668 4.998788 4.312896 13 S 3.903747 1.783273 1.783273 4.420448 5.894024 14 O 4.370474 2.639493 2.639493 4.836942 6.191653 15 O 5.054573 2.655840 2.655840 5.465321 7.114625 16 H 4.510624 3.614178 1.107517 2.694553 4.871684 17 H 4.359003 3.221821 1.108132 3.140959 5.160012 18 H 3.050531 1.108132 3.221821 5.199780 5.929493 19 H 2.794250 1.107517 3.614178 5.428419 5.896481 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.894024 4.420448 0.000000 14 O 6.191653 4.836941 1.445223 0.000000 15 O 7.114625 5.465321 1.445480 2.489781 0.000000 16 H 5.896481 5.428418 2.438220 2.797282 3.266937 17 H 5.929493 5.199780 2.436417 3.546740 2.759815 18 H 5.160012 3.140959 2.436417 3.546740 2.759815 19 H 4.871684 2.694553 2.438220 2.797282 3.266937 16 17 18 19 16 H 0.000000 17 H 1.748052 0.000000 18 H 4.279811 3.435250 0.000000 19 H 4.442500 4.279811 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038375 0.6954357 0.6190063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781694154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980641681170E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125758 0.000003106 0.000595949 2 6 -0.000125758 -0.000003108 0.000595944 3 6 -0.000211059 0.000030412 -0.000122618 4 6 -0.000301485 -0.000011134 -0.000920730 5 6 -0.000301487 0.000011135 -0.000920738 6 6 -0.000211059 -0.000030412 -0.000122617 7 6 -0.000130008 0.000089138 0.001034973 8 6 -0.000130008 -0.000089140 0.001034972 9 1 -0.000017190 0.000002617 -0.000011255 10 1 -0.000020960 0.000003781 -0.000133110 11 1 -0.000020960 -0.000003781 -0.000133112 12 1 -0.000017190 -0.000002617 -0.000011255 13 16 0.000493862 0.000000001 0.000157210 14 8 0.002032211 0.000000001 -0.000154050 15 8 -0.000831295 0.000000001 -0.001400473 16 1 -0.000019836 0.000045019 0.000129707 17 1 -0.000021093 -0.000063629 0.000125749 18 1 -0.000021094 0.000063628 0.000125749 19 1 -0.000019835 -0.000045019 0.000129706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032211 RMS 0.000461185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160340 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16476 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717898 0.711053 -0.267259 2 6 0 -0.717896 -0.711054 -0.267261 3 6 0 -1.912975 -1.411013 -0.134903 4 6 0 -3.112250 -0.697525 0.015126 5 6 0 -3.112252 0.697516 0.015127 6 6 0 -1.912979 1.411008 -0.134900 7 6 0 0.637231 1.333007 -0.331439 8 6 0 0.637235 -1.333004 -0.331442 9 1 0 -1.919400 -2.499285 -0.132290 10 1 0 -4.047832 -1.242037 0.138176 11 1 0 -4.047835 1.242025 0.138179 12 1 0 -1.919407 2.499280 -0.132284 13 16 0 1.720020 0.000002 0.148069 14 8 0 1.867839 0.000001 1.585735 15 8 0 2.907108 0.000005 -0.676863 16 1 0 0.723679 -2.217240 0.330007 17 1 0 0.864772 -1.726886 -1.342029 18 1 0 0.864767 1.726891 -1.342025 19 1 0 0.723673 2.217241 0.330012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751243 4.278057 3.818714 8 C 2.453298 1.492421 2.558961 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 S 2.573234 2.573234 3.907645 4.884163 4.884163 14 O 3.259635 3.259635 4.387039 5.268267 5.268267 15 O 3.716723 3.716723 5.051524 6.099022 6.099022 16 H 3.318097 2.168746 2.796084 4.137998 4.827972 17 H 3.098954 2.166074 3.045128 4.326448 4.851424 18 H 2.166074 3.098954 4.361128 4.851423 4.326448 19 H 2.168746 3.318097 4.509133 4.827972 4.137998 6 7 8 9 10 6 C 0.000000 7 C 2.558961 0.000000 8 C 3.751243 2.666011 0.000000 9 H 3.910300 4.611126 2.817136 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817136 4.611126 4.998566 4.312864 13 S 3.907645 1.783049 1.783049 4.423847 5.900074 14 O 4.387039 2.639481 2.639481 4.851930 6.215565 15 O 5.051524 2.654911 2.654911 5.462434 7.111831 16 H 4.509133 3.612373 1.107637 2.697987 4.873924 17 H 4.361128 3.230481 1.108242 3.132360 5.153616 18 H 3.045128 1.108242 3.230481 5.203423 5.927828 19 H 2.796084 1.107637 3.612373 5.426341 5.896665 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 S 5.900074 4.423847 0.000000 14 O 6.215565 4.851930 1.445245 0.000000 15 O 7.111831 5.462435 1.445576 2.489866 0.000000 16 H 5.896665 5.426341 2.437614 2.793227 3.270677 17 H 5.927828 5.203423 2.435977 3.544021 2.756036 18 H 5.153616 3.132360 2.435977 3.544021 2.756036 19 H 4.873924 2.697987 2.437614 2.793227 3.270677 16 17 18 19 16 H 0.000000 17 H 1.748158 0.000000 18 H 4.286230 3.453777 0.000000 19 H 4.434481 4.286230 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054474 0.6942413 0.6178481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101758707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982984984305E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120223 0.000003573 0.000569474 2 6 -0.000120222 -0.000003575 0.000569479 3 6 -0.000196935 0.000029709 -0.000119522 4 6 -0.000276953 -0.000011025 -0.000882912 5 6 -0.000276952 0.000011027 -0.000882905 6 6 -0.000196936 -0.000029709 -0.000119526 7 6 -0.000123931 0.000084875 0.000999455 8 6 -0.000123931 -0.000084878 0.000999455 9 1 -0.000016012 0.000002561 -0.000010946 10 1 -0.000018276 0.000003750 -0.000127447 11 1 -0.000018276 -0.000003750 -0.000127445 12 1 -0.000016012 -0.000002561 -0.000010946 13 16 0.000462287 -0.000000001 0.000151674 14 8 0.001945258 0.000000003 -0.000169015 15 8 -0.000824276 0.000000000 -0.001334134 16 1 -0.000019191 0.000045083 0.000124560 17 1 -0.000020115 -0.000060862 0.000123070 18 1 -0.000020114 0.000060862 0.000123070 19 1 -0.000019191 -0.000045083 0.000124561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945258 RMS 0.000442442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587994 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40907 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719081 0.710973 -0.260754 2 6 0 -0.719079 -0.710974 -0.260755 3 6 0 -1.915145 -1.410896 -0.136295 4 6 0 -3.115493 -0.697542 0.005023 5 6 0 -3.115495 0.697533 0.005024 6 6 0 -1.915148 1.410891 -0.136292 7 6 0 0.635711 1.333902 -0.319937 8 6 0 0.635715 -1.333900 -0.319940 9 1 0 -1.921529 -2.499176 -0.133803 10 1 0 -4.051965 -1.242066 0.121028 11 1 0 -4.051969 1.242054 0.121031 12 1 0 -1.921536 2.499171 -0.133797 13 16 0 1.721812 0.000002 0.148657 14 8 0 1.884599 0.000001 1.584730 15 8 0 2.900343 0.000005 -0.688615 16 1 0 0.721154 -2.213100 0.348513 17 1 0 0.862476 -1.736197 -1.327500 18 1 0 0.862471 1.736202 -1.327496 19 1 0 0.721147 2.213101 0.348518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 S 2.575084 2.575084 3.911430 4.889450 4.889450 14 O 3.269624 3.269624 4.403477 5.289892 5.289892 15 O 3.713323 3.713323 5.048229 6.095735 6.095735 16 H 3.315974 2.168377 2.797970 4.139415 4.828006 17 H 3.102887 2.165720 3.039731 4.321881 4.850043 18 H 2.165720 3.102887 4.363294 4.850043 4.321881 19 H 2.168377 3.315974 4.507598 4.828006 4.139415 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667802 0.000000 9 H 3.910074 4.611574 2.816383 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816383 4.611574 4.998348 4.312832 13 S 3.911430 1.782831 1.782831 4.427145 5.905930 14 O 4.403477 2.639464 2.639464 4.866812 6.239226 15 O 5.048229 2.654009 2.654009 5.459320 7.108646 16 H 4.507598 3.610450 1.107755 2.701526 4.876199 17 H 4.363294 3.239153 1.108351 3.123737 5.147245 18 H 3.039731 1.108351 3.239153 5.207110 5.926212 19 H 2.797970 1.107755 3.610450 5.424199 5.896824 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.905930 4.427145 0.000000 14 O 6.239226 4.866812 1.445270 0.000000 15 O 7.108646 5.459320 1.445669 2.489947 0.000000 16 H 5.896824 5.424199 2.437023 2.789203 3.274497 17 H 5.926212 5.207110 2.435546 3.541215 2.752357 18 H 5.147245 3.123737 2.435546 3.541215 2.752357 19 H 4.876199 2.701526 2.437023 2.789203 3.274497 16 17 18 19 16 H 0.000000 17 H 1.748264 0.000000 18 H 4.292548 3.472399 0.000000 19 H 4.426201 4.292548 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069860 0.6930856 0.6167275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442965149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985233665765E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114779 0.000004027 0.000543732 2 6 -0.000114779 -0.000004028 0.000543728 3 6 -0.000183375 0.000029022 -0.000116328 4 6 -0.000253660 -0.000010907 -0.000845848 5 6 -0.000253661 0.000010908 -0.000845856 6 6 -0.000183375 -0.000029022 -0.000116326 7 6 -0.000117994 0.000080707 0.000964142 8 6 -0.000117994 -0.000080709 0.000964141 9 1 -0.000014886 0.000002504 -0.000010626 10 1 -0.000015742 0.000003720 -0.000121908 11 1 -0.000015742 -0.000003720 -0.000121910 12 1 -0.000014886 -0.000002504 -0.000010626 13 16 0.000432171 0.000000002 0.000146112 14 8 0.001859931 0.000000001 -0.000182634 15 8 -0.000815781 0.000000001 -0.001269312 16 1 -0.000018543 0.000045097 0.000119427 17 1 -0.000019180 -0.000058073 0.000120333 18 1 -0.000019181 0.000058071 0.000120332 19 1 -0.000018543 -0.000045097 0.000119426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859931 RMS 0.000424091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040557 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65338 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720252 0.710894 -0.254277 2 6 0 -0.720251 -0.710895 -0.254278 3 6 0 -1.917247 -1.410782 -0.137707 4 6 0 -3.118600 -0.697559 -0.005068 5 6 0 -3.118602 0.697551 -0.005067 6 6 0 -1.917251 1.410777 -0.137704 7 6 0 0.634197 1.334784 -0.308370 8 6 0 0.634200 -1.334781 -0.308373 9 1 0 -1.923590 -2.499070 -0.135335 10 1 0 -4.055906 -1.242094 0.103923 11 1 0 -4.055909 1.242082 0.103925 12 1 0 -1.923597 2.499065 -0.135329 13 16 0 1.723545 0.000002 0.149245 14 8 0 1.901312 0.000001 1.583569 15 8 0 2.893372 0.000005 -0.700295 16 1 0 0.718616 -2.208828 0.367124 17 1 0 0.860223 -1.745550 -1.312792 18 1 0 0.860219 1.745555 -1.312789 19 1 0 0.718610 2.208829 0.367129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454028 3.751949 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881888 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881888 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 S 2.576886 2.576886 3.915101 4.894566 4.894566 14 O 3.279580 3.279580 4.419784 5.311297 5.311297 15 O 3.709795 3.709795 5.044688 6.092105 6.092105 16 H 3.313798 2.168013 2.799912 4.140856 4.828023 17 H 3.106843 2.165378 3.034343 4.317344 4.848705 18 H 2.165378 3.106843 4.365500 4.848705 4.317344 19 H 2.168013 3.313798 4.506017 4.828023 4.140856 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751949 2.669565 0.000000 9 H 3.909853 4.612012 2.815636 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815636 4.612012 4.998135 4.312801 13 S 3.915101 1.782620 1.782620 4.430344 5.911591 14 O 4.419784 2.639443 2.639443 4.881584 6.262635 15 O 5.044688 2.653133 2.653133 5.455977 7.105071 16 H 4.506017 3.608407 1.107872 2.705173 4.878515 17 H 4.365500 3.247831 1.108457 3.115095 5.140902 18 H 3.034343 1.108457 3.247831 5.210838 5.924643 19 H 2.799912 1.107872 3.608408 5.421993 5.896961 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 S 5.911591 4.430344 0.000000 14 O 6.262635 4.881584 1.445298 0.000000 15 O 7.105071 5.455977 1.445757 2.490024 0.000000 16 H 5.896961 5.421993 2.436449 2.785217 3.278397 17 H 5.924643 5.210838 2.435124 3.538322 2.748783 18 H 5.140902 3.115095 2.435124 3.538322 2.748783 19 H 4.878515 2.705173 2.436449 2.785217 3.278397 16 17 18 19 16 H 0.000000 17 H 1.748371 0.000000 18 H 4.298756 3.491105 0.000000 19 H 4.417657 4.298756 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084547 0.6919683 0.6156442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805277230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987389576896E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109442 0.000004499 0.000518679 2 6 -0.000109442 -0.000004500 0.000518684 3 6 -0.000170378 0.000028353 -0.000113026 4 6 -0.000231578 -0.000010786 -0.000809553 5 6 -0.000231578 0.000010787 -0.000809546 6 6 -0.000170379 -0.000028354 -0.000113030 7 6 -0.000112146 0.000076546 0.000929049 8 6 -0.000112145 -0.000076549 0.000929050 9 1 -0.000013807 0.000002451 -0.000010301 10 1 -0.000013351 0.000003689 -0.000116501 11 1 -0.000013351 -0.000003689 -0.000116500 12 1 -0.000013807 -0.000002451 -0.000010302 13 16 0.000403467 -0.000000001 0.000140576 14 8 0.001776215 0.000000004 -0.000195050 15 8 -0.000805905 0.000000000 -0.001205979 16 1 -0.000017896 0.000045059 0.000114285 17 1 -0.000018290 -0.000055285 0.000117589 18 1 -0.000018289 0.000055286 0.000117590 19 1 -0.000017897 -0.000045060 0.000114286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776215 RMS 0.000406125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534109 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89768 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721411 0.710816 -0.247828 2 6 0 -0.721409 -0.710818 -0.247830 3 6 0 -1.919281 -1.410670 -0.139137 4 6 0 -3.121570 -0.697577 -0.015147 5 6 0 -3.121572 0.697568 -0.015145 6 6 0 -1.919285 1.410665 -0.139134 7 6 0 0.632689 1.335650 -0.296740 8 6 0 0.632692 -1.335648 -0.296743 9 1 0 -1.925582 -2.498966 -0.136884 10 1 0 -4.059654 -1.242121 0.086859 11 1 0 -4.059658 1.242109 0.086862 12 1 0 -1.925589 2.498961 -0.136878 13 16 0 1.725219 0.000002 0.149834 14 8 0 1.917975 0.000001 1.582251 15 8 0 2.886197 0.000005 -0.711901 16 1 0 0.716068 -2.204422 0.385836 17 1 0 0.858014 -1.754940 -1.297907 18 1 0 0.858009 1.754946 -1.297903 19 1 0 0.716062 2.204423 0.385841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752288 4.278758 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165690 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909637 3.415120 2.165690 13 S 2.578641 2.578641 3.918658 4.899510 4.899510 14 O 3.289499 3.289499 4.435956 5.332477 5.332477 15 O 3.706138 3.706138 5.040901 6.088133 6.088133 16 H 3.311570 2.167655 2.801911 4.142323 4.828024 17 H 3.110821 2.165048 3.028966 4.312839 4.847410 18 H 2.165048 3.110821 4.367746 4.847410 4.312839 19 H 2.167655 3.311570 4.504391 4.828024 4.142323 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752288 2.671298 0.000000 9 H 3.909637 4.612438 2.814895 0.000000 10 H 3.416069 5.367507 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367507 4.312770 2.484230 12 H 1.088317 2.814895 4.612438 4.997927 4.312770 13 S 3.918658 1.782416 1.782416 4.433441 5.917059 14 O 4.435956 2.639418 2.639418 4.896242 6.285787 15 O 5.040901 2.652284 2.652284 5.452405 7.101109 16 H 4.504391 3.606241 1.107987 2.708931 4.880874 17 H 4.367746 3.256510 1.108560 3.106438 5.134591 18 H 3.028966 1.108560 3.256510 5.214605 5.923123 19 H 2.801911 1.107987 3.606241 5.419723 5.897077 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 S 5.917059 4.433441 0.000000 14 O 6.285787 4.896242 1.445328 0.000000 15 O 7.101109 5.452405 1.445842 2.490097 0.000000 16 H 5.897077 5.419723 2.435892 2.781272 3.282375 17 H 5.923123 5.214606 2.434712 3.535342 2.745317 18 H 5.134591 3.106438 2.434712 3.535342 2.745317 19 H 4.880874 2.708931 2.435892 2.781271 3.282375 16 17 18 19 16 H 0.000000 17 H 1.748477 0.000000 18 H 4.304848 3.509886 0.000000 19 H 4.408846 4.304848 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098554 0.6908893 0.6145982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188731127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989454536900E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104209 0.000004957 0.000494324 2 6 -0.000104209 -0.000004957 0.000494319 3 6 -0.000157935 0.000027702 -0.000109640 4 6 -0.000210666 -0.000010662 -0.000773997 5 6 -0.000210667 0.000010663 -0.000774004 6 6 -0.000157934 -0.000027702 -0.000109638 7 6 -0.000106428 0.000072458 0.000894194 8 6 -0.000106428 -0.000072459 0.000894192 9 1 -0.000012776 0.000002399 -0.000009969 10 1 -0.000011099 0.000003660 -0.000111218 11 1 -0.000011099 -0.000003660 -0.000111219 12 1 -0.000012776 -0.000002399 -0.000009969 13 16 0.000376138 0.000000002 0.000135058 14 8 0.001694142 0.000000000 -0.000206219 15 8 -0.000794674 0.000000001 -0.001144150 16 1 -0.000017249 0.000044973 0.000109153 17 1 -0.000017441 -0.000052493 0.000114817 18 1 -0.000017442 0.000052491 0.000114817 19 1 -0.000017248 -0.000044972 0.000109151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694142 RMS 0.000388539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010064613 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14199 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722557 0.710741 -0.241407 2 6 0 -0.722555 -0.710742 -0.241409 3 6 0 -1.921247 -1.410561 -0.140586 4 6 0 -3.124405 -0.697594 -0.025212 5 6 0 -3.124407 0.697586 -0.025211 6 6 0 -1.921251 1.410556 -0.140583 7 6 0 0.631187 1.336501 -0.285048 8 6 0 0.631191 -1.336498 -0.285051 9 1 0 -1.927504 -2.498865 -0.138449 10 1 0 -4.063212 -1.242147 0.069838 11 1 0 -4.063215 1.242136 0.069841 12 1 0 -1.927511 2.498860 -0.138444 13 16 0 1.726833 0.000002 0.150423 14 8 0 1.934585 0.000001 1.580775 15 8 0 2.878820 0.000005 -0.723429 16 1 0 0.713509 -2.199881 0.404643 17 1 0 0.855847 -1.764364 -1.282843 18 1 0 0.855842 1.764369 -1.282840 19 1 0 0.713503 2.199882 0.404647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818404 8 C 2.454735 1.492013 2.557595 3.818404 4.278963 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909427 3.415069 2.165634 13 S 2.580347 2.580347 3.922099 4.904284 4.904284 14 O 3.299379 3.299379 4.451989 5.353430 5.353430 15 O 3.702351 3.702351 5.036868 6.083819 6.083819 16 H 3.309288 2.167302 2.803968 4.143817 4.828010 17 H 3.114818 2.164730 3.023603 4.308368 4.846158 18 H 2.164730 3.114818 4.370028 4.846158 4.308368 19 H 2.167302 3.309288 4.502720 4.828010 4.143817 6 7 8 9 10 6 C 0.000000 7 C 2.557595 0.000000 8 C 3.752617 2.672999 0.000000 9 H 3.909427 4.612854 2.814162 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484283 12 H 1.088324 2.814162 4.612854 4.997725 4.312741 13 S 3.922099 1.782219 1.782219 4.436436 5.922335 14 O 4.451989 2.639389 2.639389 4.910783 6.308679 15 O 5.036868 2.651462 2.651462 5.448605 7.096761 16 H 4.502720 3.603949 1.108099 2.712801 4.883279 17 H 4.370028 3.265184 1.108661 3.097769 5.128313 18 H 3.023603 1.108661 3.265184 5.218410 5.921652 19 H 2.803968 1.108099 3.603949 5.417388 5.897174 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.922335 4.436436 0.000000 14 O 6.308679 4.910783 1.445360 0.000000 15 O 7.096761 5.448605 1.445922 2.490167 0.000000 16 H 5.897174 5.417388 2.435352 2.777372 3.286429 17 H 5.921652 5.218410 2.434309 3.532275 2.741963 18 H 5.128313 3.097769 2.434309 3.532275 2.741963 19 H 4.883279 2.712801 2.435352 2.777372 3.286429 16 17 18 19 16 H 0.000000 17 H 1.748583 0.000000 18 H 4.310816 3.528733 0.000000 19 H 4.399763 4.310816 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111897 0.6898486 0.6135892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593333202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991430354283E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099091 0.000005410 0.000470633 2 6 -0.000099091 -0.000005412 0.000470639 3 6 -0.000146035 0.000027068 -0.000106168 4 6 -0.000190896 -0.000010532 -0.000739201 5 6 -0.000190895 0.000010534 -0.000739194 6 6 -0.000146036 -0.000027068 -0.000106171 7 6 -0.000100834 0.000068443 0.000859583 8 6 -0.000100833 -0.000068445 0.000859584 9 1 -0.000011792 0.000002349 -0.000009631 10 1 -0.000008981 0.000003632 -0.000106061 11 1 -0.000008981 -0.000003632 -0.000106059 12 1 -0.000011792 -0.000002349 -0.000009632 13 16 0.000350161 -0.000000002 0.000129575 14 8 0.001613714 0.000000004 -0.000216170 15 8 -0.000782148 0.000000000 -0.001083823 16 1 -0.000016600 0.000044832 0.000104032 17 1 -0.000016635 -0.000049696 0.000112015 18 1 -0.000016634 0.000049698 0.000112016 19 1 -0.000016601 -0.000044834 0.000104034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613714 RMS 0.000371327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635718 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38630 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723688 0.710667 -0.235014 2 6 0 -0.723686 -0.710668 -0.235015 3 6 0 -1.923143 -1.410455 -0.142052 4 6 0 -3.127103 -0.697612 -0.035265 5 6 0 -3.127105 0.697603 -0.035263 6 6 0 -1.923147 1.410450 -0.142049 7 6 0 0.629693 1.337333 -0.273297 8 6 0 0.629697 -1.337331 -0.273300 9 1 0 -1.929356 -2.498766 -0.140031 10 1 0 -4.066579 -1.242172 0.052858 11 1 0 -4.066583 1.242161 0.052861 12 1 0 -1.929363 2.498761 -0.140025 13 16 0 1.728389 0.000002 0.151013 14 8 0 1.951139 0.000001 1.579140 15 8 0 2.871240 0.000005 -0.734878 16 1 0 0.710941 -2.195203 0.423538 17 1 0 0.853721 -1.773816 -1.267604 18 1 0 0.853716 1.773821 -1.267600 19 1 0 0.710935 2.195204 0.423543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 S 2.582003 2.582003 3.925425 4.908886 4.908886 14 O 3.309214 3.309214 4.467879 5.374152 5.374152 15 O 3.698433 3.698433 5.032588 6.079165 6.079165 16 H 3.306952 2.166955 2.806086 4.145343 4.827984 17 H 3.118832 2.164424 3.018256 4.303932 4.844951 18 H 2.164424 3.118832 4.372347 4.844951 4.303932 19 H 2.166955 3.306952 4.501005 4.827984 4.145343 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674664 0.000000 9 H 3.909222 4.613258 2.813439 0.000000 10 H 3.415947 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813439 4.613258 4.997527 4.312712 13 S 3.925425 1.782029 1.782029 4.439329 5.927418 14 O 4.467879 2.639356 2.639356 4.925203 6.331308 15 O 5.032588 2.650667 2.650667 5.444577 7.092028 16 H 4.501005 3.601527 1.108210 2.716786 4.885732 17 H 4.372347 3.273848 1.108758 3.089092 5.122071 18 H 3.018256 1.108758 3.273848 5.222250 5.920230 19 H 2.806086 1.108210 3.601527 5.414989 5.897254 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.927418 4.439329 0.000000 14 O 6.331308 4.925203 1.445394 0.000000 15 O 7.092028 5.444577 1.445998 2.490234 0.000000 16 H 5.897254 5.414989 2.434830 2.773523 3.290556 17 H 5.920230 5.222250 2.433916 3.529122 2.738726 18 H 5.122071 3.089092 2.433916 3.529122 2.738726 19 H 4.885732 2.716786 2.434830 2.773523 3.290556 16 17 18 19 16 H 0.000000 17 H 1.748689 0.000000 18 H 4.316652 3.547637 0.000000 19 H 4.390408 4.316652 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124593 0.6888461 0.6126173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019085130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993318798212E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094102 0.000005879 0.000447613 2 6 -0.000094103 -0.000005880 0.000447604 3 6 -0.000134656 0.000026453 -0.000102632 4 6 -0.000172239 -0.000010381 -0.000705121 5 6 -0.000172240 0.000010381 -0.000705130 6 6 -0.000134656 -0.000026453 -0.000102629 7 6 -0.000095356 0.000064500 0.000825237 8 6 -0.000095356 -0.000064501 0.000825235 9 1 -0.000010855 0.000002300 -0.000009288 10 1 -0.000006991 0.000003604 -0.000101023 11 1 -0.000006991 -0.000003604 -0.000101025 12 1 -0.000010855 -0.000002300 -0.000009288 13 16 0.000325504 0.000000003 0.000124130 14 8 0.001534934 -0.000000001 -0.000224939 15 8 -0.000768396 0.000000001 -0.001024974 16 1 -0.000015953 0.000044641 0.000098931 17 1 -0.000015867 -0.000046907 0.000109186 18 1 -0.000015869 0.000046903 0.000109185 19 1 -0.000015952 -0.000044640 0.000098928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534934 RMS 0.000354482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253010 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63060 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724804 0.710594 -0.228646 2 6 0 -0.724802 -0.710596 -0.228648 3 6 0 -1.924969 -1.410352 -0.143534 4 6 0 -3.129666 -0.697629 -0.045304 5 6 0 -3.129668 0.697621 -0.045302 6 6 0 -1.924973 1.410347 -0.143531 7 6 0 0.628206 1.338148 -0.261488 8 6 0 0.628210 -1.338145 -0.261491 9 1 0 -1.931137 -2.498670 -0.141627 10 1 0 -4.069758 -1.242196 0.035920 11 1 0 -4.069761 1.242185 0.035923 12 1 0 -1.931144 2.498665 -0.141622 13 16 0 1.729885 0.000002 0.151602 14 8 0 1.967633 0.000001 1.577346 15 8 0 2.863458 0.000005 -0.746246 16 1 0 0.708365 -2.190388 0.442518 17 1 0 0.851635 -1.783291 -1.252188 18 1 0 0.851630 1.783296 -1.252185 19 1 0 0.708359 2.190389 0.442522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 S 2.583607 2.583607 3.928633 4.913318 4.913318 14 O 3.319001 3.319001 4.483623 5.394640 5.394640 15 O 3.694384 3.694384 5.028062 6.074171 6.074171 16 H 3.304562 2.166614 2.808267 4.146900 4.827946 17 H 3.122861 2.164131 3.012927 4.299534 4.843787 18 H 2.164131 3.122861 4.374700 4.843787 4.299534 19 H 2.166614 3.304562 4.499246 4.827946 4.146901 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676293 0.000000 9 H 3.909023 4.613651 2.812728 0.000000 10 H 3.415888 5.368193 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368193 4.312684 2.484382 12 H 1.088337 2.812728 4.613651 4.997336 4.312684 13 S 3.928633 1.781845 1.781845 4.442120 5.932309 14 O 4.483623 2.639320 2.639320 4.939497 6.353671 15 O 5.028062 2.649900 2.649900 5.440320 7.086913 16 H 4.499246 3.598974 1.108318 2.720889 4.888236 17 H 4.374700 3.282497 1.108853 3.080411 5.115869 18 H 3.012927 1.108853 3.282497 5.226123 5.918858 19 H 2.808267 1.108318 3.598974 5.412527 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 S 5.932309 4.442120 0.000000 14 O 6.353671 4.939497 1.445431 0.000000 15 O 7.086913 5.440320 1.446070 2.490297 0.000000 16 H 5.897319 5.412527 2.434326 2.769728 3.294754 17 H 5.918858 5.226123 2.433533 3.525882 2.735609 18 H 5.115869 3.080411 2.433533 3.525882 2.735609 19 H 4.888236 2.720888 2.434326 2.769728 3.294754 16 17 18 19 16 H 0.000000 17 H 1.748794 0.000000 18 H 4.322349 3.566587 0.000000 19 H 4.380776 4.322349 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136659 0.6878815 0.6116821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465992895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995121604288E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089214 0.000006286 0.000425208 2 6 -0.000089213 -0.000006288 0.000425223 3 6 -0.000123861 0.000025860 -0.000099011 4 6 -0.000154629 -0.000010279 -0.000671793 5 6 -0.000154627 0.000010281 -0.000671781 6 6 -0.000123861 -0.000025860 -0.000099016 7 6 -0.000090013 0.000060657 0.000791159 8 6 -0.000090013 -0.000060661 0.000791162 9 1 -0.000009963 0.000002252 -0.000008940 10 1 -0.000005128 0.000003577 -0.000096107 11 1 -0.000005127 -0.000003577 -0.000096104 12 1 -0.000009963 -0.000002252 -0.000008942 13 16 0.000302157 -0.000000004 0.000118712 14 8 0.001457801 0.000000006 -0.000232508 15 8 -0.000753462 -0.000000001 -0.000967605 16 1 -0.000015305 0.000044391 0.000093846 17 1 -0.000015138 -0.000044112 0.000106322 18 1 -0.000015136 0.000044117 0.000106325 19 1 -0.000015306 -0.000044393 0.000093851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457801 RMS 0.000337997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011917638 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87491 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725905 0.710524 -0.222305 2 6 0 -0.725903 -0.710525 -0.222307 3 6 0 -1.926724 -1.410252 -0.145032 4 6 0 -3.132094 -0.697646 -0.055329 5 6 0 -3.132096 0.697638 -0.055328 6 6 0 -1.926728 1.410247 -0.145029 7 6 0 0.626726 1.338942 -0.249622 8 6 0 0.626730 -1.338940 -0.249625 9 1 0 -1.932846 -2.498577 -0.143238 10 1 0 -4.072749 -1.242220 0.019024 11 1 0 -4.072752 1.242208 0.019027 12 1 0 -1.932853 2.498572 -0.143233 13 16 0 1.731322 0.000002 0.152190 14 8 0 1.984066 0.000001 1.575391 15 8 0 2.855477 0.000005 -0.757530 16 1 0 0.705783 -2.185433 0.461574 17 1 0 0.849590 -1.792784 -1.236599 18 1 0 0.849585 1.792790 -1.236595 19 1 0 0.705777 2.185434 0.461579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455742 3.753548 4.279506 3.818084 8 C 2.455742 1.491733 2.556591 3.818084 4.279506 9 H 3.429473 2.158725 1.088344 2.165473 3.414926 10 H 3.882372 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882372 3.415830 2.157175 1.089459 12 H 2.158725 3.429473 3.908830 3.414926 2.165473 13 S 2.585160 2.585160 3.931725 4.917580 4.917580 14 O 3.328738 3.328738 4.499217 5.414891 5.414891 15 O 3.690203 3.690203 5.023289 6.068839 6.068839 16 H 3.302118 2.166281 2.810511 4.148493 4.827898 17 H 3.126904 2.163851 3.007619 4.295175 4.842667 18 H 2.163851 3.126904 4.377086 4.842667 4.295175 19 H 2.166280 3.302118 4.497444 4.827898 4.148493 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753548 2.677882 0.000000 9 H 3.908830 4.614032 2.812029 0.000000 10 H 3.415830 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812029 4.614032 4.997150 4.312656 13 S 3.931725 1.781669 1.781669 4.444807 5.937010 14 O 4.499217 2.639282 2.639282 4.953663 6.375766 15 O 5.023289 2.649161 2.649161 5.435836 7.081417 16 H 4.497444 3.596286 1.108425 2.725109 4.890794 17 H 4.377086 3.291125 1.108945 3.071731 5.109709 18 H 3.007619 1.108945 3.291125 5.230027 5.917536 19 H 2.810511 1.108425 3.596286 5.410000 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.937010 4.444807 0.000000 14 O 6.375766 4.953663 1.445469 0.000000 15 O 7.081417 5.435836 1.446138 2.490357 0.000000 16 H 5.897370 5.410000 2.433840 2.765993 3.299021 17 H 5.917536 5.230027 2.433161 3.522557 2.732615 18 H 5.109709 3.071731 2.433161 3.522557 2.732615 19 H 4.890794 2.725109 2.433840 2.765993 3.299021 16 17 18 19 16 H 0.000000 17 H 1.748899 0.000000 18 H 4.327900 3.585574 0.000000 19 H 4.370867 4.327900 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148111 0.6869549 0.6107837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934056819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996840471759E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084447 0.000006685 0.000403439 2 6 -0.000084447 -0.000006685 0.000403429 3 6 -0.000113581 0.000025286 -0.000095342 4 6 -0.000138051 -0.000010176 -0.000639153 5 6 -0.000138052 0.000010176 -0.000639163 6 6 -0.000113579 -0.000025286 -0.000095339 7 6 -0.000084791 0.000056917 0.000757367 8 6 -0.000084791 -0.000056917 0.000757363 9 1 -0.000009117 0.000002206 -0.000008592 10 1 -0.000003384 0.000003550 -0.000091304 11 1 -0.000003384 -0.000003550 -0.000091306 12 1 -0.000009117 -0.000002206 -0.000008591 13 16 0.000280054 0.000000004 0.000113321 14 8 0.001382314 -0.000000002 -0.000238874 15 8 -0.000737374 0.000000001 -0.000911714 16 1 -0.000014661 0.000044089 0.000088797 17 1 -0.000014466 -0.000041332 0.000103435 18 1 -0.000014467 0.000041328 0.000103435 19 1 -0.000014660 -0.000044088 0.000088793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382314 RMS 0.000321864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012635312 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11922 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726989 0.710455 -0.215989 2 6 0 -0.726987 -0.710456 -0.215990 3 6 0 -1.928409 -1.410156 -0.146546 4 6 0 -3.134386 -0.697663 -0.065341 5 6 0 -3.134388 0.697655 -0.065339 6 6 0 -1.928413 1.410151 -0.146543 7 6 0 0.625255 1.339716 -0.237702 8 6 0 0.625259 -1.339714 -0.237705 9 1 0 -1.934485 -2.498487 -0.144862 10 1 0 -4.075552 -1.242242 0.002168 11 1 0 -4.075556 1.242231 0.002171 12 1 0 -1.934491 2.498482 -0.144857 13 16 0 1.732700 0.000002 0.152778 14 8 0 2.000432 0.000001 1.573276 15 8 0 2.847297 0.000005 -0.768728 16 1 0 0.703195 -2.180339 0.480703 17 1 0 0.847583 -1.802291 -1.220837 18 1 0 0.847578 1.802296 -1.220833 19 1 0 0.703189 2.180340 0.480708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 S 2.586659 2.586659 3.934699 4.921671 4.921671 14 O 3.338419 3.338419 4.514656 5.434903 5.434903 15 O 3.685890 3.685890 5.018269 6.063170 6.063170 16 H 3.299620 2.165954 2.812821 4.150123 4.827842 17 H 3.130957 2.163583 3.002333 4.290857 4.841591 18 H 2.163583 3.130957 4.379502 4.841591 4.290857 19 H 2.165954 3.299620 4.495599 4.827842 4.150123 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679430 0.000000 9 H 3.908643 4.614400 2.811345 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811345 4.614400 4.996970 4.312630 13 S 3.934699 1.781500 1.781500 4.447391 5.941519 14 O 4.514656 2.639241 2.639241 4.967697 6.397588 15 O 5.018269 2.648450 2.648450 5.431124 7.075542 16 H 4.495599 3.593462 1.108528 2.729451 4.893408 17 H 4.379503 3.299726 1.109034 3.063056 5.103593 18 H 3.002333 1.109034 3.299726 5.233959 5.916262 19 H 2.812821 1.108528 3.593462 5.407410 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.941519 4.447391 0.000000 14 O 6.397588 4.967697 1.445509 0.000000 15 O 7.075542 5.431124 1.446202 2.490414 0.000000 16 H 5.897409 5.407410 2.433373 2.762322 3.303354 17 H 5.916262 5.233959 2.432799 3.519146 2.729749 18 H 5.103593 3.063056 2.432799 3.519146 2.729749 19 H 4.893408 2.729451 2.433373 2.762322 3.303354 16 17 18 19 16 H 0.000000 17 H 1.749002 0.000000 18 H 4.333296 3.604587 0.000000 19 H 4.360679 4.333296 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158964 0.6860660 0.6099218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423279493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477060397E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079854 0.000007153 0.000382265 2 6 -0.000079853 -0.000007155 0.000382279 3 6 -0.000103741 0.000024732 -0.000091622 4 6 -0.000122525 -0.000010001 -0.000607223 5 6 -0.000122524 0.000010003 -0.000607210 6 6 -0.000103742 -0.000024732 -0.000091627 7 6 -0.000079684 0.000053243 0.000723854 8 6 -0.000079684 -0.000053246 0.000723856 9 1 -0.000008316 0.000002163 -0.000008238 10 1 -0.000001756 0.000003525 -0.000086622 11 1 -0.000001755 -0.000003524 -0.000086619 12 1 -0.000008316 -0.000002163 -0.000008240 13 16 0.000259112 -0.000000005 0.000107982 14 8 0.001308469 0.000000006 -0.000244129 15 8 -0.000720177 0.000000000 -0.000857273 16 1 -0.000014017 0.000043729 0.000083763 17 1 -0.000013810 -0.000038564 0.000100518 18 1 -0.000013808 0.000038568 0.000100520 19 1 -0.000014018 -0.000043731 0.000083767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308469 RMS 0.000306073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013416702 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36353 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728057 0.710388 -0.209697 2 6 0 -0.728055 -0.710390 -0.209698 3 6 0 -1.930021 -1.410062 -0.148074 4 6 0 -3.136544 -0.697680 -0.075338 5 6 0 -3.136546 0.697672 -0.075337 6 6 0 -1.930025 1.410057 -0.148071 7 6 0 0.623792 1.340468 -0.225729 8 6 0 0.623795 -1.340465 -0.225732 9 1 0 -1.936051 -2.498400 -0.146499 10 1 0 -4.078170 -1.242264 -0.014647 11 1 0 -4.078173 1.242252 -0.014644 12 1 0 -1.936058 2.498395 -0.146493 13 16 0 1.734019 0.000002 0.153365 14 8 0 2.016731 0.000001 1.571000 15 8 0 2.838919 0.000005 -0.779838 16 1 0 0.700603 -2.175104 0.499897 17 1 0 0.845614 -1.811806 -1.204905 18 1 0 0.845609 1.811811 -1.204901 19 1 0 0.700597 2.175105 0.499902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456372 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555945 3.817846 4.279812 9 H 3.429223 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429223 3.908462 3.414840 2.165373 13 S 2.588104 2.588104 3.937555 4.925592 4.925592 14 O 3.348043 3.348043 4.529938 5.454671 5.454671 15 O 3.681443 3.681443 5.013004 6.057165 6.057165 16 H 3.297068 2.165635 2.815197 4.151792 4.827779 17 H 3.135019 2.163328 2.997072 4.286582 4.840558 18 H 2.163328 3.135019 4.381949 4.840559 4.286582 19 H 2.165635 3.297068 4.493711 4.827779 4.151791 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680933 0.000000 9 H 3.908462 4.614757 2.810677 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810677 4.614757 4.996796 4.312605 13 S 3.937555 1.781338 1.781338 4.449870 5.945838 14 O 4.529938 2.639198 2.639198 4.981596 6.419136 15 O 5.013004 2.647766 2.647766 5.426185 7.069291 16 H 4.493712 3.590498 1.108629 2.733915 4.896082 17 H 4.381949 3.308295 1.109119 3.054390 5.097523 18 H 2.997072 1.109119 3.308295 5.237917 5.915038 19 H 2.815197 1.108629 3.590498 5.404757 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.945838 4.449870 0.000000 14 O 6.419136 4.981595 1.445550 0.000000 15 O 7.069291 5.426185 1.446261 2.490468 0.000000 16 H 5.897438 5.404757 2.432924 2.758720 3.307751 17 H 5.915038 5.237917 2.432449 3.515651 2.727014 18 H 5.097524 3.054390 2.432449 3.515651 2.727014 19 H 4.896081 2.733915 2.432924 2.758720 3.307751 16 17 18 19 16 H 0.000000 17 H 1.749103 0.000000 18 H 4.338531 3.623617 0.000000 19 H 4.350209 4.338531 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169235 0.6852147 0.6090963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933650084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003298761 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075352 0.000007505 0.000361686 2 6 -0.000075352 -0.000007506 0.000361672 3 6 -0.000094514 0.000024199 -0.000087841 4 6 -0.000107916 -0.000009922 -0.000575957 5 6 -0.000107917 0.000009922 -0.000575970 6 6 -0.000094513 -0.000024199 -0.000087837 7 6 -0.000074713 0.000049713 0.000690633 8 6 -0.000074713 -0.000049713 0.000690629 9 1 -0.000007556 0.000002121 -0.000007884 10 1 -0.000000241 0.000003499 -0.000082051 11 1 -0.000000241 -0.000003498 -0.000082054 12 1 -0.000007556 -0.000002121 -0.000007883 13 16 0.000239389 0.000000005 0.000102728 14 8 0.001236236 -0.000000003 -0.000248273 15 8 -0.000701929 0.000000001 -0.000804281 16 1 -0.000013378 0.000043314 0.000078774 17 1 -0.000013177 -0.000035810 0.000097571 18 1 -0.000013179 0.000035806 0.000097570 19 1 -0.000013376 -0.000043313 0.000078770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236236 RMS 0.000290617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014259585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60783 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729108 0.710324 -0.203428 2 6 0 -0.729106 -0.710325 -0.203430 3 6 0 -1.931561 -1.409972 -0.149615 4 6 0 -3.138568 -0.697697 -0.085322 5 6 0 -3.138570 0.697688 -0.085320 6 6 0 -1.931565 1.409967 -0.149612 7 6 0 0.622337 1.341196 -0.213706 8 6 0 0.622341 -1.341194 -0.213709 9 1 0 -1.937545 -2.498317 -0.148147 10 1 0 -4.080603 -1.242284 -0.031422 11 1 0 -4.080606 1.242273 -0.031419 12 1 0 -1.937552 2.498312 -0.148142 13 16 0 1.735279 0.000002 0.153950 14 8 0 2.032958 0.000001 1.568561 15 8 0 2.830345 0.000005 -0.790858 16 1 0 0.698007 -2.169728 0.519150 17 1 0 0.843683 -1.821324 -1.188803 18 1 0 0.843678 1.821329 -1.188799 19 1 0 0.698001 2.169729 0.519155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817722 8 C 2.456673 1.491478 2.555632 3.817722 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908288 3.414800 2.165326 13 S 2.589494 2.589494 3.940291 4.929343 4.929343 14 O 3.357605 3.357605 4.545059 5.474193 5.474193 15 O 3.676864 3.676864 5.007492 6.050825 6.050825 16 H 3.294461 2.165324 2.817642 4.153501 4.827710 17 H 3.139088 2.163086 2.991839 4.282351 4.839570 18 H 2.163086 3.139088 4.384422 4.839570 4.282351 19 H 2.165324 3.294461 4.491782 4.827710 4.153501 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754388 2.682390 0.000000 9 H 3.908288 4.615100 2.810026 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810026 4.615100 4.996628 4.312580 13 S 3.940291 1.781183 1.781183 4.452246 5.949968 14 O 4.545059 2.639153 2.639153 4.995355 6.440407 15 O 5.007492 2.647111 2.647111 5.421020 7.062664 16 H 4.491782 3.587393 1.108727 2.738501 4.898816 17 H 4.384422 3.316827 1.109201 3.045737 5.091503 18 H 2.991839 1.109201 3.316827 5.241898 5.913864 19 H 2.817642 1.108727 3.587394 5.402041 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.949968 4.452246 0.000000 14 O 6.440407 4.995355 1.445593 0.000000 15 O 7.062664 5.421020 1.446316 2.490519 0.000000 16 H 5.897459 5.402041 2.432495 2.755192 3.312208 17 H 5.913864 5.241898 2.432110 3.512073 2.724412 18 H 5.091503 3.045737 2.432110 3.512073 2.724412 19 H 4.898816 2.738501 2.432495 2.755192 3.312208 16 17 18 19 16 H 0.000000 17 H 1.749203 0.000000 18 H 4.343598 3.642652 0.000000 19 H 4.339457 4.343598 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178940 0.6844010 0.6083072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465171166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150982585 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071012 0.000007919 0.000341662 2 6 -0.000071012 -0.000007920 0.000341667 3 6 -0.000085712 0.000023688 -0.000084032 4 6 -0.000094292 -0.000009779 -0.000545379 5 6 -0.000094291 0.000009781 -0.000545373 6 6 -0.000085713 -0.000023689 -0.000084034 7 6 -0.000069857 0.000046268 0.000657700 8 6 -0.000069856 -0.000046270 0.000657700 9 1 -0.000006840 0.000002080 -0.000007527 10 1 0.000001170 0.000003475 -0.000077585 11 1 0.000001170 -0.000003475 -0.000077584 12 1 -0.000006840 -0.000002080 -0.000007528 13 16 0.000220741 -0.000000004 0.000097527 14 8 0.001165619 0.000000004 -0.000251306 15 8 -0.000682630 0.000000001 -0.000752724 16 1 -0.000012739 0.000042839 0.000073811 17 1 -0.000012584 -0.000033073 0.000094596 18 1 -0.000012583 0.000033074 0.000094596 19 1 -0.000012739 -0.000042839 0.000073813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165619 RMS 0.000275485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015176840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85214 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730140 0.710261 -0.197182 2 6 0 -0.730138 -0.710263 -0.197184 3 6 0 -1.933028 -1.409885 -0.151169 4 6 0 -3.140457 -0.697713 -0.095291 5 6 0 -3.140459 0.697705 -0.095289 6 6 0 -1.933032 1.409880 -0.151165 7 6 0 0.620891 1.341900 -0.201633 8 6 0 0.620895 -1.341898 -0.201636 9 1 0 -1.938966 -2.498236 -0.149807 10 1 0 -4.082851 -1.242304 -0.048158 11 1 0 -4.082855 1.242292 -0.048155 12 1 0 -1.938973 2.498231 -0.149801 13 16 0 1.736480 0.000002 0.154534 14 8 0 2.049110 0.000001 1.565961 15 8 0 2.821575 0.000005 -0.801786 16 1 0 0.695410 -2.164211 0.538457 17 1 0 0.841788 -1.830839 -1.172534 18 1 0 0.841783 1.830844 -1.172530 19 1 0 0.695404 2.164212 0.538462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491399 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491399 2.555326 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 S 2.590827 2.590827 3.942909 4.932924 4.932924 14 O 3.367102 3.367102 4.560016 5.493466 5.493466 15 O 3.672150 3.672150 5.001734 6.044152 6.044152 16 H 3.291800 2.165022 2.820156 4.155253 4.827638 17 H 3.143161 2.162857 2.986636 4.278166 4.838624 18 H 2.162857 3.143161 4.386922 4.838624 4.278166 19 H 2.165022 3.291800 4.489813 4.827638 4.155253 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754647 2.683798 0.000000 9 H 3.908121 4.615431 2.809393 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809393 4.615431 4.996467 4.312557 13 S 3.942909 1.781035 1.781035 4.454517 5.953908 14 O 4.560016 2.639108 2.639108 5.008972 6.461397 15 O 5.001734 2.646484 2.646484 5.415629 7.055663 16 H 4.489813 3.584146 1.108823 2.743213 4.901613 17 H 4.386922 3.325315 1.109279 3.037101 5.085535 18 H 2.986636 1.109279 3.325315 5.245899 5.912738 19 H 2.820156 1.108823 3.584146 5.399263 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.953908 4.454517 0.000000 14 O 6.461397 5.008972 1.445636 0.000000 15 O 7.055663 5.415629 1.446367 2.490567 0.000000 16 H 5.897474 5.399263 2.432086 2.751742 3.316723 17 H 5.912738 5.245899 2.431782 3.508413 2.721948 18 H 5.085535 3.037101 2.431782 3.508413 2.721948 19 H 4.901613 2.743213 2.432086 2.751742 3.316723 16 17 18 19 16 H 0.000000 17 H 1.749301 0.000000 18 H 4.348490 3.661683 0.000000 19 H 4.328422 4.348490 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188093 0.6836247 0.6075543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017837472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290909996 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066804 0.000008299 0.000322193 2 6 -0.000066804 -0.000008300 0.000322188 3 6 -0.000077418 0.000023199 -0.000080193 4 6 -0.000081569 -0.000009657 -0.000515435 5 6 -0.000081570 0.000009658 -0.000515442 6 6 -0.000077417 -0.000023199 -0.000080191 7 6 -0.000065126 0.000042952 0.000625063 8 6 -0.000065126 -0.000042953 0.000625062 9 1 -0.000006165 0.000002041 -0.000007169 10 1 0.000002477 0.000003452 -0.000073218 11 1 0.000002477 -0.000003452 -0.000073220 12 1 -0.000006165 -0.000002041 -0.000007168 13 16 0.000203193 0.000000004 0.000092401 14 8 0.001096589 -0.000000001 -0.000253255 15 8 -0.000662332 -0.000000001 -0.000702583 16 1 -0.000012105 0.000042308 0.000068892 17 1 -0.000012016 -0.000030359 0.000091592 18 1 -0.000012017 0.000030357 0.000091592 19 1 -0.000012104 -0.000042307 0.000068890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096589 RMS 0.000260668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016176187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09645 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731154 0.710201 -0.190958 2 6 0 -0.731152 -0.710203 -0.190959 3 6 0 -1.934422 -1.409802 -0.152734 4 6 0 -3.142212 -0.697729 -0.105245 5 6 0 -3.142214 0.697721 -0.105244 6 6 0 -1.934426 1.409797 -0.152731 7 6 0 0.619454 1.342579 -0.189514 8 6 0 0.619458 -1.342577 -0.189517 9 1 0 -1.940314 -2.498159 -0.151476 10 1 0 -4.084917 -1.242322 -0.064856 11 1 0 -4.084920 1.242311 -0.064853 12 1 0 -1.940321 2.498154 -0.151470 13 16 0 1.737622 0.000002 0.155115 14 8 0 2.065186 0.000001 1.563198 15 8 0 2.812611 0.000005 -0.812619 16 1 0 0.692813 -2.158552 0.557810 17 1 0 0.839928 -1.840347 -1.156101 18 1 0 0.839923 1.840352 -1.156097 19 1 0 0.692807 2.158553 0.557815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819599 2.429541 1.402876 7 C 1.491324 2.457245 3.754896 4.280198 3.817472 8 C 2.457245 1.491324 2.555030 3.817472 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 S 2.592104 2.592104 3.945406 4.936335 4.936335 14 O 3.376531 3.376531 4.574804 5.512488 5.512488 15 O 3.667303 3.667303 4.995731 6.037146 6.037146 16 H 3.289085 2.164728 2.822741 4.157050 4.827563 17 H 3.147236 2.162641 2.981465 4.274028 4.837721 18 H 2.162641 3.147236 4.389445 4.837721 4.274028 19 H 2.164728 3.289085 4.487802 4.827563 4.157050 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754896 2.685156 0.000000 9 H 3.907961 4.615748 2.808781 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808781 4.615748 4.996312 4.312534 13 S 3.945406 1.780893 1.780893 4.456683 5.957660 14 O 4.574804 2.639063 2.639063 5.022443 6.482105 15 O 4.995731 2.645884 2.645884 5.410012 7.048292 16 H 4.487802 3.580753 1.108915 2.748050 4.904477 17 H 4.389445 3.333754 1.109354 3.028487 5.079620 18 H 2.981465 1.109354 3.333754 5.249920 5.911660 19 H 2.822741 1.108915 3.580753 5.396423 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 S 5.957660 4.456683 0.000000 14 O 6.482105 5.022443 1.445681 0.000000 15 O 7.048292 5.410012 1.446413 2.490613 0.000000 16 H 5.897483 5.396423 2.431696 2.748374 3.321293 17 H 5.911660 5.249920 2.431466 3.504672 2.719624 18 H 5.079620 3.028487 2.431466 3.504672 2.719624 19 H 4.904477 2.748050 2.431696 2.748374 3.321293 16 17 18 19 16 H 0.000000 17 H 1.749397 0.000000 18 H 4.353200 3.680699 0.000000 19 H 4.317104 4.353200 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196710 0.6828857 0.6068375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591636195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423228431 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062739 0.000008669 0.000303233 2 6 -0.000062739 -0.000008670 0.000303239 3 6 -0.000069596 0.000022731 -0.000076321 4 6 -0.000069734 -0.000009533 -0.000486132 5 6 -0.000069733 0.000009534 -0.000486126 6 6 -0.000069597 -0.000022731 -0.000076324 7 6 -0.000060514 0.000039759 0.000592717 8 6 -0.000060514 -0.000039760 0.000592718 9 1 -0.000005530 0.000002004 -0.000006808 10 1 0.000003685 0.000003430 -0.000068954 11 1 0.000003685 -0.000003430 -0.000068953 12 1 -0.000005530 -0.000002004 -0.000006809 13 16 0.000186709 -0.000000004 0.000087351 14 8 0.001029125 0.000000004 -0.000254148 15 8 -0.000641075 0.000000001 -0.000653826 16 1 -0.000011473 0.000041717 0.000064011 17 1 -0.000011478 -0.000027665 0.000088559 18 1 -0.000011477 0.000027667 0.000088559 19 1 -0.000011474 -0.000041718 0.000064013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029125 RMS 0.000246155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017270768 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34075 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732149 0.710144 -0.184754 2 6 0 -0.732147 -0.710145 -0.184755 3 6 0 -1.935742 -1.409723 -0.154311 4 6 0 -3.143834 -0.697744 -0.115186 5 6 0 -3.143836 0.697736 -0.115184 6 6 0 -1.935746 1.409718 -0.154308 7 6 0 0.618027 1.343232 -0.177349 8 6 0 0.618031 -1.343230 -0.177352 9 1 0 -1.941589 -2.498085 -0.153154 10 1 0 -4.086799 -1.242340 -0.081516 11 1 0 -4.086803 1.242329 -0.081513 12 1 0 -1.941596 2.498080 -0.153149 13 16 0 1.738705 0.000002 0.155695 14 8 0 2.081181 0.000001 1.560272 15 8 0 2.803455 0.000005 -0.823356 16 1 0 0.690217 -2.152751 0.577204 17 1 0 0.838103 -1.849842 -1.139505 18 1 0 0.838098 1.849847 -1.139501 19 1 0 0.690211 2.152752 0.577209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554742 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 S 2.593323 2.593323 3.947783 4.939577 4.939577 14 O 3.385889 3.385889 4.589421 5.531256 5.531256 15 O 3.662322 3.662322 4.989483 6.029810 6.029810 16 H 3.286316 2.164443 2.825397 4.158894 4.827488 17 H 3.151312 2.162438 2.976328 4.269939 4.836861 18 H 2.162438 3.151312 4.391990 4.836861 4.269939 19 H 2.164443 3.286316 4.485753 4.827488 4.158894 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755133 2.686461 0.000000 9 H 3.907807 4.616052 2.808190 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808190 4.616052 4.996164 4.312513 13 S 3.947783 1.780759 1.780759 4.458743 5.961224 14 O 4.589421 2.639018 2.639018 5.035766 6.502527 15 O 4.989483 2.645313 2.645313 5.404171 7.040551 16 H 4.485753 3.577214 1.109005 2.753013 4.907407 17 H 4.391990 3.342139 1.109425 3.019900 5.073762 18 H 2.976328 1.109425 3.342139 5.253955 5.910631 19 H 2.825397 1.109005 3.577214 5.393522 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 S 5.961224 4.458743 0.000000 14 O 6.502527 5.035766 1.445727 0.000000 15 O 7.040551 5.404171 1.446456 2.490656 0.000000 16 H 5.897490 5.393522 2.431326 2.745095 3.325914 17 H 5.910631 5.253955 2.431162 3.500851 2.717442 18 H 5.073762 3.019900 2.431162 3.500851 2.717442 19 H 4.907407 2.753013 2.431326 2.745095 3.325914 16 17 18 19 16 H 0.000000 17 H 1.749490 0.000000 18 H 4.357721 3.699689 0.000000 19 H 4.305503 4.357721 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204805 0.6821839 0.6061567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186558499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548080029 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058828 0.000009051 0.000284783 2 6 -0.000058828 -0.000009051 0.000284774 3 6 -0.000062219 0.000022287 -0.000072434 4 6 -0.000058766 -0.000009389 -0.000457418 5 6 -0.000058766 0.000009389 -0.000457426 6 6 -0.000062218 -0.000022287 -0.000072429 7 6 -0.000056017 0.000036687 0.000560666 8 6 -0.000056017 -0.000036688 0.000560664 9 1 -0.000004935 0.000001969 -0.000006450 10 1 0.000004797 0.000003409 -0.000064785 11 1 0.000004797 -0.000003408 -0.000064787 12 1 -0.000004935 -0.000001969 -0.000006448 13 16 0.000171253 0.000000005 0.000082375 14 8 0.000963201 -0.000000002 -0.000254010 15 8 -0.000618894 -0.000000001 -0.000606422 16 1 -0.000010848 0.000041069 0.000059178 17 1 -0.000010965 -0.000025002 0.000085499 18 1 -0.000010966 0.000024999 0.000085497 19 1 -0.000010847 -0.000041068 0.000059175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963201 RMS 0.000231934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018482110 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58506 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733124 0.710089 -0.178570 2 6 0 -0.733122 -0.710090 -0.178572 3 6 0 -1.936988 -1.409647 -0.155897 4 6 0 -3.145322 -0.697759 -0.125111 5 6 0 -3.145324 0.697751 -0.125110 6 6 0 -1.936992 1.409642 -0.155894 7 6 0 0.616609 1.343857 -0.165142 8 6 0 0.616613 -1.343855 -0.165145 9 1 0 -1.942791 -2.498014 -0.154841 10 1 0 -4.088501 -1.242356 -0.098138 11 1 0 -4.088504 1.242345 -0.098135 12 1 0 -1.942798 2.498009 -0.154835 13 16 0 1.739729 0.000002 0.156272 14 8 0 2.097093 0.000001 1.557184 15 8 0 2.794108 0.000005 -0.833996 16 1 0 0.687623 -2.146809 0.596632 17 1 0 0.836311 -1.859319 -1.122749 18 1 0 0.836306 1.859324 -1.122745 19 1 0 0.687618 2.146810 0.596637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 S 2.594484 2.594484 3.950039 4.942649 4.942649 14 O 3.395172 3.395172 4.603864 5.549766 5.549766 15 O 3.657207 3.657207 4.982991 6.022144 6.022144 16 H 3.283493 2.164167 2.828126 4.160785 4.827413 17 H 3.155385 2.162248 2.971228 4.265900 4.836043 18 H 2.162248 3.155385 4.394556 4.836043 4.265900 19 H 2.164167 3.283493 4.483664 4.827413 4.160785 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687712 0.000000 9 H 3.907661 4.616341 2.807621 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807621 4.616341 4.996023 4.312492 13 S 3.950039 1.780632 1.780632 4.460699 5.964599 14 O 4.603864 2.638975 2.638975 5.048937 6.522661 15 O 4.982991 2.644769 2.644769 5.398107 7.032442 16 H 4.483664 3.573526 1.109091 2.758104 4.910407 17 H 4.394556 3.350465 1.109493 3.011342 5.067962 18 H 2.971228 1.109493 3.350465 5.258004 5.909649 19 H 2.828126 1.109091 3.573527 5.390562 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.964599 4.460699 0.000000 14 O 6.522661 5.048937 1.445774 0.000000 15 O 7.032442 5.398107 1.446494 2.490696 0.000000 16 H 5.897496 5.390561 2.430975 2.741907 3.330583 17 H 5.909649 5.258004 2.430871 3.496953 2.715406 18 H 5.067962 3.011343 2.430871 3.496953 2.715406 19 H 4.910407 2.758104 2.430975 2.741908 3.330583 16 17 18 19 16 H 0.000000 17 H 1.749580 0.000000 18 H 4.362048 3.718643 0.000000 19 H 4.293618 4.362048 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212391 0.6815192 0.6055119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802597599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665601414 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055037 0.000009366 0.000266788 2 6 -0.000055037 -0.000009368 0.000266802 3 6 -0.000055351 0.000021866 -0.000068515 4 6 -0.000048601 -0.000009298 -0.000429309 5 6 -0.000048600 0.000009300 -0.000429299 6 6 -0.000055351 -0.000021866 -0.000068524 7 6 -0.000051644 0.000033760 0.000528895 8 6 -0.000051643 -0.000033763 0.000528897 9 1 -0.000004379 0.000001935 -0.000006087 10 1 0.000005817 0.000003389 -0.000060710 11 1 0.000005817 -0.000003388 -0.000060708 12 1 -0.000004379 -0.000001935 -0.000006091 13 16 0.000156799 -0.000000006 0.000077486 14 8 0.000898791 0.000000006 -0.000252833 15 8 -0.000595799 0.000000000 -0.000560375 16 1 -0.000010223 0.000040358 0.000054385 17 1 -0.000010479 -0.000022359 0.000082403 18 1 -0.000010476 0.000022364 0.000082406 19 1 -0.000010225 -0.000040362 0.000054391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898791 RMS 0.000217995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019809251 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82937 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734080 0.710036 -0.172405 2 6 0 -0.734078 -0.710038 -0.172406 3 6 0 -1.938159 -1.409575 -0.157493 4 6 0 -3.146677 -0.697774 -0.135023 5 6 0 -3.146679 0.697765 -0.135021 6 6 0 -1.938163 1.409570 -0.157490 7 6 0 0.615201 1.344454 -0.152894 8 6 0 0.615205 -1.344452 -0.152897 9 1 0 -1.943919 -2.497947 -0.156535 10 1 0 -4.090021 -1.242372 -0.114724 11 1 0 -4.090024 1.242361 -0.114722 12 1 0 -1.943926 2.497942 -0.156530 13 16 0 1.740694 0.000002 0.156847 14 8 0 2.112919 0.000001 1.553932 15 8 0 2.784570 0.000005 -0.844534 16 1 0 0.685034 -2.140726 0.616088 17 1 0 0.834552 -1.868772 -1.105835 18 1 0 0.834547 1.868777 -1.105831 19 1 0 0.685028 2.140726 0.616093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458022 3.755575 4.280507 3.817103 8 C 2.458022 1.491116 2.554199 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 S 2.595585 2.595585 3.952174 4.945552 4.945552 14 O 3.404378 3.404378 4.618129 5.568017 5.568017 15 O 3.651959 3.651959 4.976255 6.014150 6.014150 16 H 3.280617 2.163901 2.830928 4.162726 4.827341 17 H 3.159454 2.162072 2.966166 4.261913 4.835266 18 H 2.162072 3.159454 4.397139 4.835266 4.261913 19 H 2.163901 3.280617 4.481538 4.827341 4.162726 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688905 0.000000 9 H 3.907521 4.616617 2.807077 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807077 4.616617 4.995889 4.312473 13 S 3.952174 1.780512 1.780512 4.462548 5.967787 14 O 4.618129 2.638933 2.638933 5.061954 6.542505 15 O 4.976255 2.644252 2.644252 5.391819 7.023968 16 H 4.481538 3.569690 1.109174 2.763321 4.913479 17 H 4.397139 3.358725 1.109557 3.002820 5.062222 18 H 2.966166 1.109557 3.358725 5.262064 5.908714 19 H 2.830928 1.109174 3.569690 5.387541 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.967787 4.462548 0.000000 14 O 6.542505 5.061954 1.445821 0.000000 15 O 7.023968 5.391819 1.446527 2.490734 0.000000 16 H 5.897503 5.387542 2.430645 2.738817 3.335296 17 H 5.908714 5.262063 2.430592 3.492979 2.713518 18 H 5.062222 3.002820 2.430592 3.492979 2.713518 19 H 4.913479 2.763321 2.430645 2.738817 3.335296 16 17 18 19 16 H 0.000000 17 H 1.749667 0.000000 18 H 4.366174 3.737550 0.000000 19 H 4.281452 4.366174 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219483 0.6808915 0.6049028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439734308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775923426 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051395 0.000009681 0.000249270 2 6 -0.000051394 -0.000009680 0.000249255 3 6 -0.000048920 0.000021463 -0.000064603 4 6 -0.000039245 -0.000009194 -0.000401738 5 6 -0.000039246 0.000009194 -0.000401747 6 6 -0.000048919 -0.000021463 -0.000064591 7 6 -0.000047382 0.000030971 0.000497412 8 6 -0.000047382 -0.000030970 0.000497410 9 1 -0.000003859 0.000001903 -0.000005735 10 1 0.000006748 0.000003370 -0.000056722 11 1 0.000006748 -0.000003370 -0.000056723 12 1 -0.000003859 -0.000001903 -0.000005728 13 16 0.000143306 0.000000007 0.000072669 14 8 0.000835863 -0.000000003 -0.000250657 15 8 -0.000571823 -0.000000001 -0.000515629 16 1 -0.000009607 0.000039595 0.000049652 17 1 -0.000010012 -0.000019759 0.000079282 18 1 -0.000010015 0.000019751 0.000079279 19 1 -0.000009605 -0.000039591 0.000049643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835863 RMS 0.000204326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021282614 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07368 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735015 0.709986 -0.166257 2 6 0 -0.735013 -0.709988 -0.166259 3 6 0 -1.939256 -1.409507 -0.159098 4 6 0 -3.147899 -0.697787 -0.144919 5 6 0 -3.147901 0.697779 -0.144918 6 6 0 -1.939259 1.409502 -0.159094 7 6 0 0.613804 1.345021 -0.140608 8 6 0 0.613808 -1.345019 -0.140611 9 1 0 -1.944973 -2.497884 -0.158236 10 1 0 -4.091361 -1.242387 -0.131276 11 1 0 -4.091364 1.242376 -0.131273 12 1 0 -1.944980 2.497879 -0.158230 13 16 0 1.741601 0.000002 0.157419 14 8 0 2.128657 0.000001 1.550517 15 8 0 2.774845 0.000005 -0.854971 16 1 0 0.682450 -2.134501 0.635566 17 1 0 0.832824 -1.878197 -1.088767 18 1 0 0.832819 1.878202 -1.088763 19 1 0 0.682444 2.134502 0.635570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755779 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165077 13 S 2.596626 2.596626 3.954188 4.948286 4.948286 14 O 3.413504 3.413504 4.632214 5.586006 5.586006 15 O 3.646576 3.646576 4.969276 6.005830 6.005830 16 H 3.277687 2.163645 2.833804 4.164718 4.827272 17 H 3.163517 2.161909 2.961146 4.257978 4.834530 18 H 2.161909 3.163517 4.399739 4.834530 4.257978 19 H 2.163646 3.277687 4.479375 4.827272 4.164718 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755779 2.690040 0.000000 9 H 3.907389 4.616878 2.806557 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806557 4.616878 4.995762 4.312455 13 S 3.954188 1.780399 1.780399 4.464291 5.970789 14 O 4.632214 2.638894 2.638894 5.074813 6.562056 15 O 4.969276 2.643763 2.643763 5.385310 7.015130 16 H 4.479375 3.565703 1.109254 2.768667 4.916623 17 H 4.399739 3.366915 1.109616 2.994337 5.056545 18 H 2.961146 1.109616 3.366914 5.266131 5.907826 19 H 2.833804 1.109254 3.565703 5.384463 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 S 5.970789 4.464291 0.000000 14 O 6.562055 5.074812 1.445868 0.000000 15 O 7.015130 5.385310 1.446557 2.490769 0.000000 16 H 5.897511 5.384463 2.430336 2.735828 3.340050 17 H 5.907826 5.266131 2.430327 3.488930 2.711780 18 H 5.056545 2.994337 2.430327 3.488930 2.711779 19 H 4.916623 2.768667 2.430336 2.735828 3.340050 16 17 18 19 16 H 0.000000 17 H 1.749751 0.000000 18 H 4.370092 3.756399 0.000000 19 H 4.269004 4.370093 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226092 0.6803007 0.6043295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097956592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879170924 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047905 0.000009996 0.000232146 2 6 -0.000047905 -0.000009999 0.000232153 3 6 -0.000042907 0.000021087 -0.000060648 4 6 -0.000030680 -0.000009079 -0.000374722 5 6 -0.000030679 0.000009081 -0.000374722 6 6 -0.000042909 -0.000021088 -0.000060664 7 6 -0.000043231 0.000028311 0.000466198 8 6 -0.000043230 -0.000028315 0.000466199 9 1 -0.000003377 0.000001873 -0.000005370 10 1 0.000007594 0.000003351 -0.000052818 11 1 0.000007594 -0.000003350 -0.000052820 12 1 -0.000003377 -0.000001873 -0.000005378 13 16 0.000130760 -0.000000007 0.000067932 14 8 0.000774381 0.000000002 -0.000247493 15 8 -0.000547000 0.000000004 -0.000472162 16 1 -0.000008994 0.000038765 0.000044952 17 1 -0.000009571 -0.000017177 0.000076126 18 1 -0.000009569 0.000017187 0.000076129 19 1 -0.000008996 -0.000038768 0.000044962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774381 RMS 0.000190915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022929446 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31798 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735929 0.709939 -0.160126 2 6 0 -0.735927 -0.709940 -0.160128 3 6 0 -1.940276 -1.409442 -0.160709 4 6 0 -3.148989 -0.697801 -0.154802 5 6 0 -3.148991 0.697792 -0.154800 6 6 0 -1.940280 1.409437 -0.160706 7 6 0 0.612417 1.345558 -0.128284 8 6 0 0.612421 -1.345556 -0.128288 9 1 0 -1.945953 -2.497824 -0.159942 10 1 0 -4.092521 -1.242401 -0.147792 11 1 0 -4.092525 1.242390 -0.147790 12 1 0 -1.945960 2.497819 -0.159937 13 16 0 1.742448 0.000002 0.157988 14 8 0 2.144303 0.000001 1.546939 15 8 0 2.764933 0.000005 -0.865304 16 1 0 0.679873 -2.128138 0.655057 17 1 0 0.831127 -1.887588 -1.071548 18 1 0 0.831122 1.887593 -1.071543 19 1 0 0.679867 2.128138 0.655062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 S 2.597607 2.597607 3.956079 4.950851 4.950851 14 O 3.422546 3.422546 4.646114 5.603730 5.603730 15 O 3.641060 3.641060 4.962055 5.997184 5.997184 16 H 3.274706 2.163400 2.836755 4.166763 4.827209 17 H 3.167571 2.161759 2.956168 4.254097 4.833835 18 H 2.161759 3.167571 4.402353 4.833835 4.254097 19 H 2.163400 3.274705 4.477176 4.827208 4.166763 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691115 0.000000 9 H 3.907265 4.617125 2.806064 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806064 4.617125 4.995642 4.312437 13 S 3.956079 1.780293 1.780293 4.465928 5.973603 14 O 4.646115 2.638858 2.638858 5.087510 6.581311 15 O 4.962055 2.643300 2.643300 5.378580 7.005931 16 H 4.477176 3.561564 1.109330 2.774139 4.919841 17 H 4.402353 3.375029 1.109672 2.985898 5.050931 18 H 2.956168 1.109672 3.375029 5.270203 5.906983 19 H 2.836755 1.109330 3.561564 5.381327 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 S 5.973603 4.465928 0.000000 14 O 6.581311 5.087511 1.445916 0.000000 15 O 7.005931 5.378580 1.446582 2.490802 0.000000 16 H 5.897524 5.381327 2.430046 2.732944 3.344841 17 H 5.906982 5.270203 2.430074 3.484809 2.710193 18 H 5.050931 2.985898 2.430074 3.484809 2.710193 19 H 4.919841 2.774140 2.430046 2.732944 3.344841 16 17 18 19 16 H 0.000000 17 H 1.749831 0.000000 18 H 4.373799 3.775181 0.000000 19 H 4.256276 4.373799 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232232 0.6797467 0.6037919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777262232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975462600 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044522 0.000010235 0.000215439 2 6 -0.000044522 -0.000010233 0.000215442 3 6 -0.000037408 0.000020735 -0.000056723 4 6 -0.000022825 -0.000009036 -0.000348212 5 6 -0.000022826 0.000009035 -0.000348204 6 6 -0.000037405 -0.000020734 -0.000056711 7 6 -0.000039189 0.000025810 0.000435251 8 6 -0.000039189 -0.000025807 0.000435252 9 1 -0.000002930 0.000001845 -0.000005022 10 1 0.000008356 0.000003333 -0.000048999 11 1 0.000008357 -0.000003334 -0.000048996 12 1 -0.000002930 -0.000001845 -0.000005014 13 16 0.000119087 0.000000006 0.000063310 14 8 0.000714316 0.000000004 -0.000243355 15 8 -0.000521299 -0.000000006 -0.000429979 16 1 -0.000008390 0.000037882 0.000040322 17 1 -0.000009146 -0.000014650 0.000072943 18 1 -0.000009148 0.000014639 0.000072942 19 1 -0.000008388 -0.000037880 0.000040313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714316 RMS 0.000177750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024780126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56229 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736823 0.709894 -0.154011 2 6 0 -0.736821 -0.709896 -0.154012 3 6 0 -1.941222 -1.409382 -0.162327 4 6 0 -3.149946 -0.697813 -0.164670 5 6 0 -3.149948 0.697805 -0.164668 6 6 0 -1.941225 1.409377 -0.162324 7 6 0 0.611041 1.346065 -0.115927 8 6 0 0.611044 -1.346063 -0.115930 9 1 0 -1.946858 -2.497767 -0.161654 10 1 0 -4.093503 -1.242414 -0.164276 11 1 0 -4.093506 1.242403 -0.164272 12 1 0 -1.946865 2.497762 -0.161648 13 16 0 1.743237 0.000002 0.158553 14 8 0 2.159855 0.000001 1.543198 15 8 0 2.754835 0.000005 -0.875531 16 1 0 0.677304 -2.121634 0.674558 17 1 0 0.829461 -1.896941 -1.054180 18 1 0 0.829455 1.896945 -1.054176 19 1 0 0.677298 2.121635 0.674562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756152 4.280751 3.816759 8 C 2.458690 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 S 2.598526 2.598526 3.957848 4.953247 4.953247 14 O 3.431502 3.431502 4.659829 5.621187 5.621187 15 O 3.635411 3.635411 4.954592 5.988215 5.988215 16 H 3.271672 2.163165 2.839781 4.168862 4.827151 17 H 3.171614 2.161623 2.951236 4.250272 4.833180 18 H 2.161623 3.171614 4.404979 4.833179 4.250272 19 H 2.163165 3.271672 4.474942 4.827152 4.168862 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692127 0.000000 9 H 3.907148 4.617357 2.805598 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484817 12 H 1.088400 2.805598 4.617357 4.995530 4.312421 13 S 3.957848 1.780194 1.780194 4.467459 5.976232 14 O 4.659829 2.638827 2.638827 5.100045 6.600268 15 O 4.954592 2.642864 2.642864 5.371630 6.996372 16 H 4.474942 3.557273 1.109402 2.779740 4.923136 17 H 4.404979 3.383062 1.109723 2.977506 5.045384 18 H 2.951236 1.109723 3.383062 5.274278 5.906184 19 H 2.839781 1.109402 3.557273 5.378135 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 S 5.976232 4.467459 0.000000 14 O 6.600268 5.100045 1.445963 0.000000 15 O 6.996372 5.371630 1.446604 2.490833 0.000000 16 H 5.897543 5.378134 2.429777 2.730170 3.349667 17 H 5.906184 5.274278 2.429836 3.480619 2.708761 18 H 5.045384 2.977506 2.429836 3.480619 2.708761 19 H 4.923136 2.779740 2.429777 2.730171 3.349666 16 17 18 19 16 H 0.000000 17 H 1.749907 0.000000 18 H 4.377288 3.793885 0.000000 19 H 4.243269 4.377288 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237914 0.6792294 0.6032898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477615316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064910724 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041303 0.000010489 0.000199112 2 6 -0.000041304 -0.000010492 0.000199105 3 6 -0.000032287 0.000020403 -0.000052771 4 6 -0.000015725 -0.000008962 -0.000322171 5 6 -0.000015725 0.000008963 -0.000322186 6 6 -0.000032290 -0.000020404 -0.000052777 7 6 -0.000035239 0.000023434 0.000404557 8 6 -0.000035239 -0.000023438 0.000404557 9 1 -0.000002517 0.000001819 -0.000004660 10 1 0.000009042 0.000003318 -0.000045250 11 1 0.000009041 -0.000003316 -0.000045255 12 1 -0.000002517 -0.000001818 -0.000004668 13 16 0.000108339 -0.000000004 0.000058791 14 8 0.000655610 -0.000000002 -0.000238320 15 8 -0.000494813 0.000000005 -0.000388978 16 1 -0.000007791 0.000036936 0.000035726 17 1 -0.000008746 -0.000012141 0.000069727 18 1 -0.000008744 0.000012151 0.000069727 19 1 -0.000007792 -0.000036939 0.000035735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655610 RMS 0.000164821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026888481 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80660 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737695 0.709853 -0.147910 2 6 0 -0.737693 -0.709854 -0.147911 3 6 0 -1.942091 -1.409325 -0.163950 4 6 0 -3.150770 -0.697825 -0.174523 5 6 0 -3.150772 0.697817 -0.174522 6 6 0 -1.942095 1.409320 -0.163948 7 6 0 0.609675 1.346539 -0.103536 8 6 0 0.609679 -1.346537 -0.103540 9 1 0 -1.947690 -2.497715 -0.163369 10 1 0 -4.094306 -1.242426 -0.180726 11 1 0 -4.094309 1.242415 -0.180724 12 1 0 -1.947696 2.497710 -0.163364 13 16 0 1.743967 0.000002 0.159116 14 8 0 2.175310 0.000001 1.539293 15 8 0 2.744555 0.000005 -0.885650 16 1 0 0.674745 -2.114994 0.694060 17 1 0 0.827823 -1.906248 -1.036667 18 1 0 0.827817 1.906253 -1.036663 19 1 0 0.674739 2.114994 0.694066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756321 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 S 2.599384 2.599384 3.959495 4.955475 4.955475 14 O 3.440369 3.440369 4.673353 5.638374 5.638374 15 O 3.629629 3.629629 4.946889 5.978923 5.978923 16 H 3.268586 2.162941 2.842883 4.171016 4.827103 17 H 3.175645 2.161501 2.946352 4.246502 4.832563 18 H 2.161501 3.175645 4.407616 4.832563 4.246502 19 H 2.162941 3.268586 4.472674 4.827102 4.171016 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693076 0.000000 9 H 3.907039 4.617573 2.805160 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805160 4.617573 4.995425 4.312406 13 S 3.959495 1.780103 1.780103 4.468883 5.978674 14 O 4.673354 2.638800 2.638800 5.112413 6.618925 15 O 4.946888 2.642455 2.642455 5.364462 6.986456 16 H 4.472675 3.552830 1.109471 2.785467 4.926507 17 H 4.407616 3.391009 1.109771 2.969167 5.039905 18 H 2.946352 1.109771 3.391010 5.278353 5.905430 19 H 2.842883 1.109471 3.552830 5.374887 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 S 5.978674 4.468883 0.000000 14 O 6.618926 5.112414 1.446011 0.000000 15 O 6.986455 5.364461 1.446621 2.490862 0.000000 16 H 5.897569 5.374887 2.429528 2.727511 3.354521 17 H 5.905430 5.278353 2.429611 3.476361 2.707484 18 H 5.039905 2.969166 2.429611 3.476361 2.707484 19 H 4.926507 2.785467 2.429528 2.727511 3.354522 16 17 18 19 16 H 0.000000 17 H 1.749979 0.000000 18 H 4.380554 3.812501 0.000000 19 H 4.229987 4.380554 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243148 0.6787488 0.6028232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199014459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147621033 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038216 0.000010708 0.000183117 2 6 -0.000038214 -0.000010706 0.000183126 3 6 -0.000027603 0.000020096 -0.000048845 4 6 -0.000009327 -0.000008912 -0.000296615 5 6 -0.000009327 0.000008912 -0.000296594 6 6 -0.000027601 -0.000020095 -0.000048843 7 6 -0.000031405 0.000021224 0.000374119 8 6 -0.000031405 -0.000021222 0.000374119 9 1 -0.000002139 0.000001794 -0.000004312 10 1 0.000009646 0.000003302 -0.000041582 11 1 0.000009647 -0.000003303 -0.000041575 12 1 -0.000002139 -0.000001794 -0.000004304 13 16 0.000098494 0.000000004 0.000054305 14 8 0.000598242 0.000000005 -0.000232315 15 8 -0.000467541 -0.000000005 -0.000349145 16 1 -0.000007195 0.000035934 0.000031200 17 1 -0.000008360 -0.000009687 0.000066475 18 1 -0.000008361 0.000009678 0.000066475 19 1 -0.000007195 -0.000035932 0.000031192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598242 RMS 0.000152116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029302094 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05091 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738545 0.709814 -0.141822 2 6 0 -0.738543 -0.709815 -0.141823 3 6 0 -1.942884 -1.409273 -0.165579 4 6 0 -3.151463 -0.697836 -0.184363 5 6 0 -3.151465 0.697828 -0.184361 6 6 0 -1.942888 1.409268 -0.165576 7 6 0 0.608321 1.346980 -0.091116 8 6 0 0.608325 -1.346979 -0.091119 9 1 0 -1.948446 -2.497666 -0.165088 10 1 0 -4.094931 -1.242437 -0.197146 11 1 0 -4.094934 1.242426 -0.197142 12 1 0 -1.948453 2.497661 -0.165082 13 16 0 1.744638 0.000002 0.159675 14 8 0 2.190666 0.000001 1.535226 15 8 0 2.734092 0.000005 -0.895660 16 1 0 0.672198 -2.108215 0.713559 17 1 0 0.826213 -1.915507 -1.019013 18 1 0 0.826207 1.915511 -1.019009 19 1 0 0.672192 2.108216 0.713563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 S 2.600179 2.600179 3.961018 4.957534 4.957534 14 O 3.449145 3.449145 4.686686 5.655290 5.655290 15 O 3.623715 3.623715 4.938946 5.969311 5.969311 16 H 3.265450 2.162728 2.846060 4.173226 4.827063 17 H 3.179660 2.161392 2.941516 4.242790 4.831985 18 H 2.161392 3.179660 4.410261 4.831985 4.242790 19 H 2.162728 3.265450 4.470374 4.827063 4.173226 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693959 0.000000 9 H 3.906938 4.617774 2.804752 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804752 4.617774 4.995327 4.312392 13 S 3.961018 1.780018 1.780018 4.470200 5.980932 14 O 4.686686 2.638780 2.638780 5.124614 6.637281 15 O 4.938946 2.642070 2.642070 5.357075 6.976183 16 H 4.470374 3.548234 1.109535 2.791321 4.929957 17 H 4.410261 3.398866 1.109814 2.960883 5.034495 18 H 2.941516 1.109814 3.398866 5.282425 5.904718 19 H 2.846060 1.109535 3.548234 5.371585 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.980932 4.470200 0.000000 14 O 6.637280 5.124613 1.446058 0.000000 15 O 6.976183 5.357076 1.446634 2.490888 0.000000 16 H 5.897604 5.371585 2.429300 2.724970 3.359403 17 H 5.904719 5.282426 2.429400 3.472037 2.706363 18 H 5.034495 2.960883 2.429400 3.472037 2.706363 19 H 4.929957 2.791320 2.429300 2.724970 3.359402 16 17 18 19 16 H 0.000000 17 H 1.750046 0.000000 18 H 4.383593 3.831019 0.000000 19 H 4.216431 4.383593 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247946 0.6783046 0.6023920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941441694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223692515 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035305 0.000010970 0.000167460 2 6 -0.000035306 -0.000010973 0.000167450 3 6 -0.000023248 0.000019811 -0.000044910 4 6 -0.000003657 -0.000008801 -0.000271448 5 6 -0.000003657 0.000008802 -0.000271472 6 6 -0.000023251 -0.000019811 -0.000044908 7 6 -0.000027657 0.000019147 0.000343913 8 6 -0.000027657 -0.000019151 0.000343912 9 1 -0.000001795 0.000001771 -0.000003951 10 1 0.000010178 0.000003288 -0.000037971 11 1 0.000010177 -0.000003287 -0.000037978 12 1 -0.000001795 -0.000001771 -0.000003958 13 16 0.000089478 -0.000000002 0.000049899 14 8 0.000542166 -0.000000003 -0.000225392 15 8 -0.000439469 0.000000003 -0.000310458 16 1 -0.000006608 0.000034869 0.000026712 17 1 -0.000007994 -0.000007258 0.000063191 18 1 -0.000007993 0.000007266 0.000063190 19 1 -0.000006608 -0.000034870 0.000026719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542166 RMS 0.000139622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032096966 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29522 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739373 0.709778 -0.135746 2 6 0 -0.739371 -0.709780 -0.135748 3 6 0 -1.943601 -1.409224 -0.167211 4 6 0 -3.152023 -0.697846 -0.194188 5 6 0 -3.152025 0.697838 -0.194186 6 6 0 -1.943605 1.409219 -0.167208 7 6 0 0.606978 1.347389 -0.078668 8 6 0 0.606982 -1.347387 -0.078671 9 1 0 -1.949129 -2.497621 -0.166809 10 1 0 -4.095379 -1.242447 -0.213534 11 1 0 -4.095382 1.242436 -0.213532 12 1 0 -1.949135 2.497616 -0.166804 13 16 0 1.745251 0.000002 0.160230 14 8 0 2.205920 0.000001 1.530997 15 8 0 2.723449 0.000005 -0.905559 16 1 0 0.669664 -2.101303 0.733047 17 1 0 0.824630 -1.924711 -1.001221 18 1 0 0.824625 1.924716 -1.001216 19 1 0 0.669659 2.101303 0.733052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 S 2.600911 2.600911 3.962419 4.959425 4.959425 14 O 3.457827 3.457827 4.699824 5.671931 5.671931 15 O 3.617669 3.617669 4.930764 5.959380 5.959380 16 H 3.262263 2.162527 2.849314 4.175494 4.827034 17 H 3.183659 2.161296 2.936733 4.239135 4.831444 18 H 2.161297 3.183659 4.412912 4.831444 4.239136 19 H 2.162527 3.262263 4.468042 4.827034 4.175494 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694775 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 S 3.962419 1.779940 1.779940 4.471411 5.983004 14 O 4.699824 2.638766 2.638766 5.136642 6.655331 15 O 4.930764 2.641711 2.641711 5.349473 6.965558 16 H 4.468042 3.543484 1.109596 2.797300 4.933486 17 H 4.412912 3.406628 1.109852 2.952660 5.029157 18 H 2.936733 1.109852 3.406628 5.286493 5.904049 19 H 2.849314 1.109596 3.543484 5.368230 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 S 5.983004 4.471411 0.000000 14 O 6.655331 5.136642 1.446105 0.000000 15 O 6.965558 5.349473 1.446644 2.490912 0.000000 16 H 5.897650 5.368230 2.429092 2.722551 3.364306 17 H 5.904049 5.286493 2.429204 3.467651 2.705401 18 H 5.029157 2.952660 2.429204 3.467651 2.705401 19 H 4.933486 2.797300 2.429092 2.722551 3.364306 16 17 18 19 16 H 0.000000 17 H 1.750109 0.000000 18 H 4.386400 3.849427 0.000000 19 H 4.202605 4.386400 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252316 0.6778969 0.6019962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704867839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293217273 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032521 0.000011193 0.000152094 2 6 -0.000032520 -0.000011192 0.000152102 3 6 -0.000019327 0.000019548 -0.000040997 4 6 0.000001353 -0.000008723 -0.000246733 5 6 0.000001353 0.000008723 -0.000246711 6 6 -0.000019324 -0.000019548 -0.000040999 7 6 -0.000024005 0.000017230 0.000313921 8 6 -0.000024005 -0.000017227 0.000313922 9 1 -0.000001481 0.000001751 -0.000003602 10 1 0.000010636 0.000003274 -0.000034430 11 1 0.000010638 -0.000003275 -0.000034424 12 1 -0.000001481 -0.000001751 -0.000003597 13 16 0.000081339 0.000000000 0.000045631 14 8 0.000487312 0.000000006 -0.000217631 15 8 -0.000410630 -0.000000003 -0.000272867 16 1 -0.000006026 0.000033749 0.000022293 17 1 -0.000007641 -0.000004887 0.000059870 18 1 -0.000007642 0.000004878 0.000059871 19 1 -0.000006026 -0.000033748 0.000022286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487312 RMS 0.000127333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035378705 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53952 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740179 0.709745 -0.129681 2 6 0 -0.740177 -0.709747 -0.129683 3 6 0 -1.944241 -1.409180 -0.168846 4 6 0 -3.152452 -0.697856 -0.203999 5 6 0 -3.152454 0.697847 -0.203997 6 6 0 -1.944245 1.409175 -0.168843 7 6 0 0.605648 1.347763 -0.066194 8 6 0 0.605651 -1.347761 -0.066197 9 1 0 -1.949736 -2.497580 -0.168532 10 1 0 -4.095650 -1.242456 -0.229895 11 1 0 -4.095653 1.242446 -0.229891 12 1 0 -1.949743 2.497575 -0.168526 13 16 0 1.745804 0.000002 0.160781 14 8 0 2.221069 0.000002 1.526605 15 8 0 2.712627 0.000005 -0.915346 16 1 0 0.667145 -2.094256 0.752518 17 1 0 0.823073 -1.933857 -0.983294 18 1 0 0.823068 1.933861 -0.983290 19 1 0 0.667140 2.094256 0.752523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816373 8 C 2.459394 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 S 2.601580 2.601580 3.963696 4.961148 4.961148 14 O 3.466412 3.466412 4.712764 5.688297 5.688296 15 O 3.611492 3.611492 4.922345 5.949132 5.949132 16 H 3.259027 2.162337 2.852644 4.177820 4.827018 17 H 3.187639 2.161215 2.932002 4.235540 4.830941 18 H 2.161215 3.187639 4.415568 4.830940 4.235540 19 H 2.162337 3.259027 4.465679 4.827018 4.177820 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695524 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 S 3.963696 1.779869 1.779869 4.472514 5.984891 14 O 4.712764 2.638760 2.638760 5.148496 6.673074 15 O 4.922345 2.641377 2.641377 5.341656 6.954580 16 H 4.465679 3.538582 1.109653 2.803404 4.937096 17 H 4.415568 3.414290 1.109887 2.944502 5.023891 18 H 2.932002 1.109887 3.414290 5.290552 5.903421 19 H 2.852644 1.109653 3.538582 5.364824 5.897708 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 S 5.984891 4.472514 0.000000 14 O 6.673074 5.148496 1.446150 0.000000 15 O 6.954580 5.341656 1.446649 2.490934 0.000000 16 H 5.897708 5.364824 2.428904 2.720257 3.369227 17 H 5.903421 5.290552 2.429023 3.463206 2.704598 18 H 5.023891 2.944502 2.429023 3.463206 2.704598 19 H 4.937096 2.803404 2.428904 2.720257 3.369227 16 17 18 19 16 H 0.000000 17 H 1.750168 0.000000 18 H 4.388971 3.867718 0.000000 19 H 4.188512 4.388971 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256269 0.6775257 0.6016357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489315413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356280412 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029879 0.000011404 0.000137012 2 6 -0.000029879 -0.000011406 0.000137008 3 6 -0.000015775 0.000019307 -0.000037088 4 6 0.000005699 -0.000008639 -0.000222344 5 6 0.000005699 0.000008639 -0.000222364 6 6 -0.000015777 -0.000019308 -0.000037087 7 6 -0.000020450 0.000015466 0.000284131 8 6 -0.000020450 -0.000015470 0.000284131 9 1 -0.000001201 0.000001732 -0.000003252 10 1 0.000011026 0.000003262 -0.000030938 11 1 0.000011025 -0.000003261 -0.000030943 12 1 -0.000001202 -0.000001731 -0.000003258 13 16 0.000073932 0.000000002 0.000041445 14 8 0.000433689 -0.000000006 -0.000208891 15 8 -0.000380943 0.000000002 -0.000236427 16 1 -0.000005454 0.000032566 0.000017916 17 1 -0.000007304 -0.000002544 0.000056514 18 1 -0.000007303 0.000002552 0.000056514 19 1 -0.000005454 -0.000032568 0.000017922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433689 RMS 0.000115235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039267916 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78383 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740963 0.709715 -0.123627 2 6 0 -0.740961 -0.709717 -0.123628 3 6 0 -1.944804 -1.409140 -0.170482 4 6 0 -3.152749 -0.697864 -0.213796 5 6 0 -3.152751 0.697856 -0.213795 6 6 0 -1.944808 1.409135 -0.170480 7 6 0 0.604329 1.348102 -0.053696 8 6 0 0.604332 -1.348100 -0.053700 9 1 0 -1.950269 -2.497543 -0.170256 10 1 0 -4.095744 -1.242465 -0.246226 11 1 0 -4.095748 1.242454 -0.246224 12 1 0 -1.950276 2.497538 -0.170251 13 16 0 1.746300 0.000002 0.161328 14 8 0 2.236110 0.000001 1.522051 15 8 0 2.701629 0.000005 -0.925017 16 1 0 0.664643 -2.087077 0.771966 17 1 0 0.821542 -1.942938 -0.965238 18 1 0 0.821536 1.942943 -0.965234 19 1 0 0.664637 2.087077 0.771971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 S 2.602185 2.602185 3.964849 4.962702 4.962702 14 O 3.474898 3.474898 4.725504 5.704383 5.704383 15 O 3.605184 3.605184 4.913690 5.938568 5.938568 16 H 3.255743 2.162159 2.856050 4.180206 4.827015 17 H 3.191599 2.161147 2.927327 4.232004 4.830472 18 H 2.161147 3.191599 4.418227 4.830472 4.232004 19 H 2.162159 3.255743 4.463288 4.827015 4.180206 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696202 0.000000 9 H 3.906682 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 S 3.964849 1.779805 1.779805 4.473511 5.986593 14 O 4.725505 2.638762 2.638762 5.160174 6.690509 15 O 4.913690 2.641067 2.641067 5.333625 6.943253 16 H 4.463288 3.533527 1.109706 2.809631 4.940787 17 H 4.418227 3.421847 1.109917 2.936412 5.018699 18 H 2.927327 1.109917 3.421847 5.294602 5.902833 19 H 2.856050 1.109706 3.533527 5.361368 5.897780 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 S 5.986593 4.473511 0.000000 14 O 6.690509 5.160174 1.446195 0.000000 15 O 6.943253 5.333625 1.446651 2.490953 0.000000 16 H 5.897780 5.361368 2.428736 2.718094 3.374163 17 H 5.902833 5.294601 2.428857 3.458703 2.703955 18 H 5.018699 2.936412 2.428857 3.458703 2.703955 19 H 4.940787 2.809631 2.428736 2.718094 3.374163 16 17 18 19 16 H 0.000000 17 H 1.750221 0.000000 18 H 4.391303 3.885881 0.000000 19 H 4.174154 4.391303 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259812 0.6771907 0.6013105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294753470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412959842 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027371 0.000011609 0.000122157 2 6 -0.000027370 -0.000011607 0.000122159 3 6 -0.000012610 0.000019093 -0.000033188 4 6 0.000009402 -0.000008564 -0.000198343 5 6 0.000009402 0.000008565 -0.000198325 6 6 -0.000012608 -0.000019092 -0.000033189 7 6 -0.000016987 0.000013864 0.000254529 8 6 -0.000016986 -0.000013863 0.000254528 9 1 -0.000000953 0.000001714 -0.000002905 10 1 0.000011343 0.000003251 -0.000027510 11 1 0.000011345 -0.000003251 -0.000027506 12 1 -0.000000953 -0.000001715 -0.000002901 13 16 0.000067297 -0.000000005 0.000037328 14 8 0.000381238 0.000000008 -0.000199235 15 8 -0.000350458 0.000000000 -0.000201046 16 1 -0.000004888 0.000031328 0.000013607 17 1 -0.000006978 -0.000000263 0.000053120 18 1 -0.000006979 0.000000255 0.000053120 19 1 -0.000004887 -0.000031327 0.000013600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381238 RMS 0.000103324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043979354 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02814 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741724 0.709689 -0.117580 2 6 0 -0.741722 -0.709690 -0.117582 3 6 0 -1.945290 -1.409104 -0.172120 4 6 0 -3.152915 -0.697872 -0.223580 5 6 0 -3.152916 0.697864 -0.223578 6 6 0 -1.945294 1.409099 -0.172117 7 6 0 0.603022 1.348406 -0.041178 8 6 0 0.603026 -1.348405 -0.041180 9 1 0 -1.950727 -2.497509 -0.171980 10 1 0 -4.095662 -1.242472 -0.262531 11 1 0 -4.095666 1.242462 -0.262528 12 1 0 -1.950734 2.497504 -0.171974 13 16 0 1.746736 0.000002 0.161871 14 8 0 2.251042 0.000002 1.517335 15 8 0 2.690455 0.000005 -0.934573 16 1 0 0.662158 -2.079768 0.791386 17 1 0 0.820035 -1.951951 -0.947056 18 1 0 0.820029 1.951955 -0.947052 19 1 0 0.662153 2.079769 0.791390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 S 2.602726 2.602726 3.965878 4.964089 4.964089 14 O 3.483282 3.483282 4.738042 5.720189 5.720189 15 O 3.598748 3.598748 4.904800 5.927690 5.927690 16 H 3.252411 2.161994 2.859532 4.182652 4.827027 17 H 3.195535 2.161093 2.922709 4.228529 4.830039 18 H 2.161093 3.195535 4.420886 4.830039 4.228529 19 H 2.161994 3.252411 4.460868 4.827027 4.182652 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696811 0.000000 9 H 3.906612 4.618421 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618421 4.995013 4.312348 13 S 3.965878 1.779748 1.779748 4.474400 5.988112 14 O 4.738042 2.638774 2.638774 5.171674 6.707632 15 O 4.904800 2.640780 2.640780 5.325382 6.931579 16 H 4.460868 3.528320 1.109755 2.815981 4.944559 17 H 4.420886 3.429296 1.109942 2.928395 5.013583 18 H 2.922709 1.109942 3.429296 5.298638 5.902284 19 H 2.859532 1.109755 3.528320 5.357863 5.897868 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 S 5.988112 4.474400 0.000000 14 O 6.707632 5.171673 1.446239 0.000000 15 O 6.931579 5.325382 1.446649 2.490971 0.000000 16 H 5.897867 5.357863 2.428589 2.716063 3.379109 17 H 5.902285 5.298638 2.428707 3.454146 2.703472 18 H 5.013583 2.928395 2.428707 3.454146 2.703472 19 H 4.944559 2.815981 2.428589 2.716063 3.379109 16 17 18 19 16 H 0.000000 17 H 1.750269 0.000000 18 H 4.393391 3.903906 0.000000 19 H 4.159537 4.393391 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262954 0.6768920 0.6010204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121166231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463326189 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024994 0.000011781 0.000107532 2 6 -0.000024995 -0.000011784 0.000107533 3 6 -0.000009822 0.000018897 -0.000029308 4 6 0.000012479 -0.000008492 -0.000174620 5 6 0.000012479 0.000008492 -0.000174636 6 6 -0.000009825 -0.000018897 -0.000029310 7 6 -0.000013607 0.000012413 0.000225092 8 6 -0.000013608 -0.000012415 0.000225096 9 1 -0.000000734 0.000001699 -0.000002557 10 1 0.000011597 0.000003241 -0.000024121 11 1 0.000011596 -0.000003241 -0.000024124 12 1 -0.000000734 -0.000001699 -0.000002560 13 16 0.000061437 0.000000009 0.000033296 14 8 0.000329905 -0.000000008 -0.000188681 15 8 -0.000319181 -0.000000003 -0.000166690 16 1 -0.000004331 0.000030027 0.000009338 17 1 -0.000006665 0.000001987 0.000049688 18 1 -0.000006664 -0.000001980 0.000049688 19 1 -0.000004332 -0.000030029 0.000009344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329905 RMS 0.000091598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049806401 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27245 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742463 0.709665 -0.111541 2 6 0 -0.742461 -0.709667 -0.111543 3 6 0 -1.945699 -1.409073 -0.173758 4 6 0 -3.152949 -0.697879 -0.233350 5 6 0 -3.152951 0.697871 -0.233349 6 6 0 -1.945703 1.409068 -0.173755 7 6 0 0.601728 1.348675 -0.028639 8 6 0 0.601732 -1.348673 -0.028643 9 1 0 -1.951110 -2.497480 -0.173701 10 1 0 -4.095405 -1.242479 -0.278810 11 1 0 -4.095408 1.242468 -0.278808 12 1 0 -1.951117 2.497475 -0.173696 13 16 0 1.747114 0.000002 0.162409 14 8 0 2.265862 0.000001 1.512458 15 8 0 2.679109 0.000005 -0.944011 16 1 0 0.659694 -2.072332 0.810769 17 1 0 0.818551 -1.960890 -0.928752 18 1 0 0.818546 1.960895 -0.928747 19 1 0 0.659688 2.072332 0.810774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 S 2.603202 2.603202 3.966784 4.965308 4.965308 14 O 3.491563 3.491563 4.750375 5.735712 5.735712 15 O 3.592182 3.592182 4.895676 5.916500 5.916500 16 H 3.249032 2.161841 2.863090 4.185158 4.827056 17 H 3.199447 2.161053 2.918150 4.225114 4.829640 18 H 2.161053 3.199447 4.423544 4.829640 4.225114 19 H 2.161840 3.249032 4.458422 4.827056 4.185158 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994955 4.312340 13 S 3.966784 1.779699 1.779699 4.475182 5.989446 14 O 4.750375 2.638796 2.638796 5.182991 6.724441 15 O 4.895675 2.640516 2.640516 5.316929 6.919559 16 H 4.458422 3.522961 1.109799 2.822451 4.948414 17 H 4.423544 3.436631 1.109963 2.920454 5.008543 18 H 2.918150 1.109963 3.436631 5.302659 5.901774 19 H 2.863090 1.109799 3.522961 5.354311 5.897972 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.989446 4.475182 0.000000 14 O 6.724442 5.182992 1.446282 0.000000 15 O 6.919558 5.316929 1.446644 2.490986 0.000000 16 H 5.897972 5.354311 2.428461 2.714168 3.384061 17 H 5.901773 5.302659 2.428572 3.449538 2.703149 18 H 5.008543 2.920454 2.428572 3.449538 2.703149 19 H 4.948414 2.822451 2.428461 2.714168 3.384061 16 17 18 19 16 H 0.000000 17 H 1.750311 0.000000 18 H 4.395233 3.921785 0.000000 19 H 4.144665 4.395233 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265701 0.6766295 0.6007656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968571712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507442760 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022760 0.000011963 0.000093111 2 6 -0.000022759 -0.000011961 0.000093108 3 6 -0.000007395 0.000018725 -0.000025450 4 6 0.000014928 -0.000008415 -0.000151216 5 6 0.000014927 0.000008416 -0.000151203 6 6 -0.000007392 -0.000018725 -0.000025445 7 6 -0.000010324 0.000011145 0.000195804 8 6 -0.000010323 -0.000011143 0.000195801 9 1 -0.000000545 0.000001686 -0.000002226 10 1 0.000011784 0.000003232 -0.000020777 11 1 0.000011785 -0.000003233 -0.000020775 12 1 -0.000000544 -0.000001686 -0.000002223 13 16 0.000056259 -0.000000013 0.000029251 14 8 0.000279703 0.000000012 -0.000177092 15 8 -0.000287060 0.000000003 -0.000133372 16 1 -0.000003786 0.000028672 0.000005139 17 1 -0.000006356 0.000004175 0.000046216 18 1 -0.000006357 -0.000004182 0.000046215 19 1 -0.000003785 -0.000028670 0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287060 RMS 0.000080057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057202308 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51676 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743178 0.709645 -0.105508 2 6 0 -0.743176 -0.709646 -0.105510 3 6 0 -1.946031 -1.409045 -0.175395 4 6 0 -3.152852 -0.697885 -0.243107 5 6 0 -3.152854 0.697877 -0.243105 6 6 0 -1.946035 1.409040 -0.175391 7 6 0 0.600446 1.348907 -0.016085 8 6 0 0.600450 -1.348905 -0.016087 9 1 0 -1.951418 -2.497454 -0.175423 10 1 0 -4.094972 -1.242485 -0.295065 11 1 0 -4.094975 1.242474 -0.295062 12 1 0 -1.951425 2.497449 -0.175417 13 16 0 1.747434 0.000002 0.162943 14 8 0 2.280567 0.000002 1.507420 15 8 0 2.667591 0.000005 -0.953329 16 1 0 0.657251 -2.064771 0.830112 17 1 0 0.817090 -1.969752 -0.910330 18 1 0 0.817085 1.969756 -0.910327 19 1 0 0.657245 2.064771 0.830116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 S 2.603614 2.603614 3.967565 4.966359 4.966359 14 O 3.499738 3.499738 4.762501 5.750950 5.750950 15 O 3.585489 3.585489 4.886319 5.904999 5.904999 16 H 3.245607 2.161700 2.866723 4.187727 4.827102 17 H 3.203333 2.161026 2.913651 4.221762 4.829274 18 H 2.161026 3.203333 4.426199 4.829274 4.221762 19 H 2.161700 3.245607 4.455951 4.827102 4.187727 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994903 4.312332 13 S 3.967565 1.779656 1.779656 4.475856 5.990596 14 O 4.762500 2.638829 2.638829 5.194126 6.740936 15 O 4.886319 2.640275 2.640275 5.308266 6.907195 16 H 4.455951 3.517452 1.109840 2.829041 4.952352 17 H 4.426199 3.443850 1.109980 2.912593 5.003581 18 H 2.913652 1.109980 3.443850 5.306662 5.901299 19 H 2.866722 1.109840 3.517452 5.350713 5.898096 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 S 5.990596 4.475856 0.000000 14 O 6.740936 5.194126 1.446323 0.000000 15 O 6.907195 5.308266 1.446635 2.490999 0.000000 16 H 5.898096 5.350713 2.428353 2.712413 3.389016 17 H 5.901300 5.306662 2.428454 3.444882 2.702988 18 H 5.003581 2.912594 2.428454 3.444882 2.702988 19 H 4.952352 2.829040 2.428353 2.712413 3.389016 16 17 18 19 16 H 0.000000 17 H 1.750348 0.000000 18 H 4.396826 3.939508 0.000000 19 H 4.129541 4.396826 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268059 0.6764031 0.6005458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836906578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545365296 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020637 0.000012090 0.000078845 2 6 -0.000020638 -0.000012093 0.000078846 3 6 -0.000005355 0.000018577 -0.000021600 4 6 0.000016785 -0.000008369 -0.000128041 5 6 0.000016785 0.000008369 -0.000128053 6 6 -0.000005358 -0.000018576 -0.000021610 7 6 -0.000007107 0.000010021 0.000166647 8 6 -0.000007108 -0.000010023 0.000166649 9 1 -0.000000385 0.000001674 -0.000001885 10 1 0.000011907 0.000003225 -0.000017470 11 1 0.000011906 -0.000003224 -0.000017472 12 1 -0.000000386 -0.000001674 -0.000001887 13 16 0.000051862 0.000000013 0.000025366 14 8 0.000230493 -0.000000011 -0.000164706 15 8 -0.000254143 -0.000000004 -0.000100999 16 1 -0.000003247 0.000027256 0.000000978 17 1 -0.000006063 0.000006329 0.000042702 18 1 -0.000006061 -0.000006320 0.000042703 19 1 -0.000003249 -0.000027258 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254143 RMS 0.000068724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066954758 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76107 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697455 0.732723 -0.667271 2 6 0 -0.697451 -0.732719 -0.667273 3 6 0 -1.846397 -1.414261 -0.077534 4 6 0 -2.895979 -0.725184 0.426630 5 6 0 -2.895983 0.725172 0.426633 6 6 0 -1.846406 1.414257 -0.077530 7 6 0 0.429302 1.421899 -1.023564 8 6 0 0.429315 -1.421884 -1.023565 9 1 0 -1.828376 -2.504140 -0.077845 10 1 0 -3.763573 -1.231430 0.848707 11 1 0 -3.763581 1.231411 0.848711 12 1 0 -1.828392 2.504136 -0.077837 13 16 0 1.775473 -0.000004 0.359259 14 8 0 1.377213 0.000007 1.724204 15 8 0 3.084207 -0.000003 -0.202252 16 1 0 0.543829 -2.475889 -0.798361 17 1 0 1.142252 -1.089288 -1.772471 18 1 0 1.142251 1.089309 -1.772460 19 1 0 0.543813 2.475902 -0.798352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465442 0.000000 3 C 2.505473 1.460262 0.000000 4 C 2.855805 2.455648 1.353009 0.000000 5 C 2.455648 2.855805 2.435773 1.450356 0.000000 6 C 1.460263 2.505473 2.828518 2.435773 1.353009 7 C 1.368024 2.457416 3.757337 4.215510 3.694052 8 C 2.457415 1.368026 2.464527 3.694055 4.215511 9 H 3.479035 2.182739 1.090028 2.135172 3.438421 10 H 3.944257 3.456590 2.137035 1.089566 2.181548 11 H 3.456591 3.944257 3.396043 2.181548 1.089566 12 H 2.182740 3.479036 3.918438 3.438421 2.135171 13 S 2.775973 2.775967 3.912652 4.727884 4.727888 14 O 3.249658 3.249659 3.954501 4.524354 4.524352 15 O 3.879961 3.879956 5.130939 6.056733 6.056736 16 H 3.442842 2.143969 2.712900 4.049426 4.855894 17 H 2.815264 2.175572 3.451150 4.612584 4.943245 18 H 2.175573 2.815267 4.251194 4.943247 4.612586 19 H 2.143969 3.442843 4.622342 4.855894 4.049425 6 7 8 9 10 6 C 0.000000 7 C 2.464525 0.000000 8 C 3.757337 2.843783 0.000000 9 H 3.918438 4.626584 2.676346 0.000000 10 H 3.396043 5.303372 4.595866 2.494650 0.000000 11 H 2.137035 4.595864 5.303374 4.307885 2.462841 12 H 1.090028 2.676344 4.626583 5.008276 4.307884 13 S 3.912662 2.397120 2.397100 4.410156 5.695349 14 O 3.954500 3.235822 3.235819 4.449037 5.358229 15 O 5.130948 3.121679 3.121659 5.515401 7.036549 16 H 4.622343 3.905968 1.083862 2.479374 4.776529 17 H 4.251192 2.715736 1.086167 3.701107 5.563982 18 H 3.451152 1.086167 2.715734 4.960768 6.026895 19 H 2.712899 1.083861 3.905966 5.563023 5.916983 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.695355 4.410171 0.000000 14 O 5.358228 4.449036 1.421860 0.000000 15 O 7.036555 5.515416 1.424107 2.573919 0.000000 16 H 5.916984 5.563024 2.997838 3.631518 3.597065 17 H 6.026893 4.960766 2.476244 3.669947 2.724577 18 H 5.563985 3.701108 2.476246 3.669938 2.724581 19 H 4.776528 2.479374 2.997859 3.631515 3.597088 16 17 18 19 16 H 0.000000 17 H 1.797126 0.000000 18 H 3.744010 2.178597 0.000000 19 H 4.951791 3.744011 1.797125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899269 0.6992511 0.6531754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4180879599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= 0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376870453994E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162838 0.000133012 -0.000143622 2 6 -0.000161805 -0.000132765 -0.000143651 3 6 0.000012914 -0.000135586 0.000078206 4 6 -0.000061085 0.000027876 0.000116867 5 6 -0.000061441 -0.000027936 0.000116612 6 6 0.000013028 0.000135310 0.000078332 7 6 -0.001473846 0.001538245 -0.002359132 8 6 -0.001475675 -0.001538693 -0.002359676 9 1 -0.000014244 -0.000010599 0.000024999 10 1 -0.000000711 0.000009373 0.000013690 11 1 -0.000000539 -0.000009392 0.000013713 12 1 -0.000014159 0.000010626 0.000024921 13 16 0.003906299 0.000000542 0.004246042 14 8 -0.000247162 -0.000000218 0.000982644 15 8 0.000432052 -0.000000070 -0.000401356 16 1 -0.000258924 -0.000146164 -0.000377972 17 1 -0.000086117 -0.000108307 0.000233870 18 1 -0.000086503 0.000108332 0.000233692 19 1 -0.000259242 0.000146414 -0.000378181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246042 RMS 0.000988598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004293 at pt 19 Maximum DWI gradient std dev = 0.054941974 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696142 0.734877 -0.668847 2 6 0 -0.696138 -0.734872 -0.668849 3 6 0 -1.847394 -1.414802 -0.076509 4 6 0 -2.895799 -0.725964 0.427082 5 6 0 -2.895803 0.725952 0.427085 6 6 0 -1.847403 1.414798 -0.076504 7 6 0 0.417811 1.430187 -1.036601 8 6 0 0.417820 -1.430174 -1.036604 9 1 0 -1.829235 -2.504776 -0.076431 10 1 0 -3.763808 -1.231082 0.849688 11 1 0 -3.763815 1.231063 0.849693 12 1 0 -1.829251 2.504772 -0.076424 13 16 0 1.783972 -0.000002 0.368525 14 8 0 1.376236 0.000006 1.728683 15 8 0 3.086231 -0.000003 -0.203956 16 1 0 0.527356 -2.486673 -0.821502 17 1 0 1.147619 -1.088658 -1.764292 18 1 0 1.147615 1.088676 -1.764284 19 1 0 0.527339 2.486686 -0.821496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469748 0.000000 3 C 2.509455 1.462382 0.000000 4 C 2.858952 2.457571 1.351760 0.000000 5 C 2.457571 2.858952 2.436307 1.451916 0.000000 6 C 1.462383 2.509454 2.829599 2.436307 1.351759 7 C 1.363668 2.462439 3.761235 4.215609 3.690306 8 C 2.462438 1.363668 2.460328 3.690306 4.215610 9 H 3.482844 2.183444 1.090125 2.134304 3.439287 10 H 3.947343 3.458726 2.136408 1.089578 2.182202 11 H 3.458726 3.947343 3.395750 2.182202 1.089578 12 H 2.183444 3.482844 3.919615 3.439287 2.134304 13 S 2.786961 2.786956 3.922566 4.736106 4.736109 14 O 3.253143 3.253143 3.956285 4.524542 4.524541 15 O 3.881046 3.881040 5.134058 6.058870 6.058874 16 H 3.449439 2.142206 2.709864 4.046856 4.857772 17 H 2.815090 2.173614 3.453271 4.613338 4.944107 18 H 2.173614 2.815090 4.252772 4.944108 4.613339 19 H 2.142206 3.449440 4.627739 4.857771 4.046856 6 7 8 9 10 6 C 0.000000 7 C 2.460328 0.000000 8 C 3.761235 2.860362 0.000000 9 H 3.919615 4.631962 2.669449 0.000000 10 H 3.395750 5.303430 4.591705 2.494507 0.000000 11 H 2.136408 4.591704 5.303431 4.307760 2.462145 12 H 1.090125 2.669449 4.631962 5.009547 4.307760 13 S 3.922574 2.426153 2.426139 4.418952 5.703064 14 O 3.956284 3.257421 3.257421 4.450553 5.358010 15 O 5.134067 3.139938 3.139922 5.518329 7.039087 16 H 4.627739 3.924291 1.083723 2.471635 4.773204 17 H 4.252772 2.721532 1.085711 3.703501 5.565545 18 H 3.453272 1.085711 2.721531 4.962196 6.027952 19 H 2.709863 1.083723 3.924291 5.569853 5.918497 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 S 5.703068 4.418965 0.000000 14 O 5.358009 4.450552 1.419957 0.000000 15 O 7.039093 5.518344 1.422538 2.580537 0.000000 16 H 5.918497 5.569853 3.029650 3.661641 3.621150 17 H 6.027952 4.962196 2.477706 3.665833 2.716254 18 H 5.565546 3.703502 2.477710 3.665827 2.716262 19 H 4.773203 2.471635 3.029669 3.661641 3.621174 16 17 18 19 16 H 0.000000 17 H 1.796670 0.000000 18 H 3.749224 2.177334 0.000000 19 H 4.973359 3.749226 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745318 0.6972218 0.6516953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1101001065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318173467736E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.11D-08 Max=6.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052931 0.000357958 -0.000336934 2 6 0.000052887 -0.000357983 -0.000336970 3 6 -0.000141493 -0.000160142 0.000195552 4 6 -0.000024274 -0.000083850 0.000164002 5 6 -0.000024260 0.000083843 0.000163966 6 6 -0.000141462 0.000160130 0.000195529 7 6 -0.002754567 0.002283207 -0.003675079 8 6 -0.002754728 -0.002283350 -0.003675310 9 1 -0.000020853 -0.000013893 0.000035824 10 1 -0.000002406 0.000010718 0.000024772 11 1 -0.000002409 -0.000010717 0.000024763 12 1 -0.000020852 0.000013891 0.000035822 13 16 0.006245919 0.000000457 0.006825538 14 8 -0.000337900 -0.000000140 0.001651910 15 8 0.000712176 -0.000000035 -0.000608451 16 1 -0.000407965 -0.000217137 -0.000587392 17 1 -0.000011438 -0.000082027 0.000244935 18 1 -0.000011378 0.000081981 0.000244892 19 1 -0.000407929 0.000217087 -0.000587371 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825538 RMS 0.001588990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030223471 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695176 0.736695 -0.670348 2 6 0 -0.695172 -0.736690 -0.670350 3 6 0 -1.848314 -1.415249 -0.075622 4 6 0 -2.895697 -0.726591 0.427618 5 6 0 -2.895701 0.726579 0.427620 6 6 0 -1.848323 1.415245 -0.075618 7 6 0 0.406657 1.438093 -1.049810 8 6 0 0.406666 -1.438081 -1.049814 9 1 0 -1.830035 -2.505300 -0.074973 10 1 0 -3.763944 -1.230766 0.850873 11 1 0 -3.763951 1.230748 0.850877 12 1 0 -1.830051 2.505296 -0.074966 13 16 0 1.792548 -0.000002 0.377934 14 8 0 1.375392 0.000006 1.733370 15 8 0 3.088250 -0.000003 -0.205592 16 1 0 0.509932 -2.497307 -0.846055 17 1 0 1.151672 -1.088944 -1.757622 18 1 0 1.151669 1.088961 -1.757615 19 1 0 0.509916 2.497320 -0.846048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473385 0.000000 3 C 2.512824 1.464199 0.000000 4 C 2.861647 2.459257 1.350745 0.000000 5 C 2.459257 2.861647 2.436739 1.453170 0.000000 6 C 1.464199 2.512824 2.830493 2.436739 1.350745 7 C 1.360143 2.467327 3.765036 4.215945 3.687089 8 C 2.467327 1.360143 2.456523 3.687089 4.215945 9 H 3.486102 2.184118 1.090205 2.133551 3.439954 10 H 3.949981 3.460577 2.135899 1.089583 2.182702 11 H 3.460577 3.949981 3.395492 2.182702 1.089583 12 H 2.184118 3.486102 3.920588 3.439954 2.133551 13 S 2.798283 2.798277 3.932494 4.744474 4.744477 14 O 3.256965 3.256966 3.958242 4.524945 4.524945 15 O 3.882401 3.882395 5.137069 6.061065 6.061068 16 H 3.455710 2.140776 2.706611 4.044254 4.859427 17 H 2.815310 2.171883 3.454782 4.613867 4.944961 18 H 2.171883 2.815310 4.254417 4.944961 4.613868 19 H 2.140775 3.455710 4.632818 4.859427 4.044253 6 7 8 9 10 6 C 0.000000 7 C 2.456523 0.000000 8 C 3.765036 2.876175 0.000000 9 H 3.920588 4.637182 2.663101 0.000000 10 H 3.395492 5.303708 4.587982 2.494319 0.000000 11 H 2.135899 4.587982 5.303708 4.307584 2.461514 12 H 1.090205 2.663101 4.637182 5.010596 4.307584 13 S 3.932502 2.455048 2.455036 4.427725 5.710784 14 O 3.958242 3.279121 3.279122 4.452126 5.357833 15 O 5.137078 3.157810 3.157795 5.521151 7.041552 16 H 4.632818 3.942025 1.083578 2.463753 4.769665 17 H 4.254417 2.727996 1.085322 3.705125 5.566654 18 H 3.454782 1.085322 2.727995 4.963926 6.028979 19 H 2.706610 1.083578 3.942025 5.576391 5.919801 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 S 5.710788 4.427737 0.000000 14 O 5.357832 4.452126 1.418177 0.000000 15 O 7.041557 5.521166 1.421037 2.587171 0.000000 16 H 5.919801 5.576391 3.062644 3.693105 3.646155 17 H 6.028979 4.963926 2.481354 3.663726 2.710152 18 H 5.566655 3.705127 2.481357 3.663721 2.710160 19 H 4.769665 2.463753 3.062661 3.693105 3.646178 16 17 18 19 16 H 0.000000 17 H 1.796183 0.000000 18 H 3.755542 2.177905 0.000000 19 H 4.994628 3.755543 1.796183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593080 0.6951132 0.6502237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7981315177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238122742468E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081083 0.000411672 -0.000429318 2 6 0.000081050 -0.000411701 -0.000429353 3 6 -0.000208497 -0.000147317 0.000221210 4 6 -0.000027846 -0.000103850 0.000216495 5 6 -0.000027832 0.000103854 0.000216461 6 6 -0.000208463 0.000147301 0.000221184 7 6 -0.003401995 0.002601046 -0.004499623 8 6 -0.003402180 -0.002601209 -0.004499820 9 1 -0.000022967 -0.000012956 0.000043090 10 1 -0.000000787 0.000010512 0.000036456 11 1 -0.000000789 -0.000010509 0.000036450 12 1 -0.000022964 0.000012953 0.000043086 13 16 0.007667385 0.000000350 0.008436653 14 8 -0.000336812 -0.000000104 0.002127959 15 8 0.000876108 -0.000000016 -0.000698079 16 1 -0.000514629 -0.000252992 -0.000739366 17 1 -0.000007629 -0.000089772 0.000217934 18 1 -0.000007629 0.000089762 0.000217933 19 1 -0.000514607 0.000252975 -0.000739351 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436653 RMS 0.001946538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002224 at pt 67 Maximum DWI gradient std dev = 0.016384875 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694544 0.738197 -0.671804 2 6 0 -0.694540 -0.738193 -0.671806 3 6 0 -1.849179 -1.415585 -0.074874 4 6 0 -2.895674 -0.727080 0.428249 5 6 0 -2.895679 0.727068 0.428251 6 6 0 -1.849187 1.415581 -0.074870 7 6 0 0.395816 1.445491 -1.063225 8 6 0 0.395825 -1.445479 -1.063230 9 1 0 -1.830775 -2.505698 -0.073501 10 1 0 -3.763976 -1.230497 0.852286 11 1 0 -3.763983 1.230479 0.852290 12 1 0 -1.830790 2.505694 -0.073493 13 16 0 1.801188 -0.000002 0.387488 14 8 0 1.374741 0.000006 1.738306 15 8 0 3.090269 -0.000003 -0.207110 16 1 0 0.491733 -2.507573 -0.871899 17 1 0 1.154321 -1.089954 -1.752682 18 1 0 1.154317 1.089972 -1.752674 19 1 0 0.491718 2.507585 -0.871892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476390 0.000000 3 C 2.515608 1.465735 0.000000 4 C 2.863935 2.460739 1.349935 0.000000 5 C 2.460739 2.863935 2.437059 1.454147 0.000000 6 C 1.465735 2.515608 2.831165 2.437059 1.349935 7 C 1.357336 2.471955 3.768633 4.216452 3.684369 8 C 2.471955 1.357336 2.453116 3.684368 4.216452 9 H 3.488817 2.184736 1.090269 2.132896 3.440428 10 H 3.952217 3.462175 2.135493 1.089580 2.183072 11 H 3.462175 3.952216 3.395255 2.183072 1.089580 12 H 2.184736 3.488817 3.921322 3.440428 2.132896 13 S 2.809931 2.809926 3.942440 4.752980 4.752983 14 O 3.261210 3.261211 3.960451 4.525632 4.525632 15 O 3.884031 3.884025 5.139991 6.063319 6.063323 16 H 3.461548 2.139623 2.703249 4.041667 4.860848 17 H 2.815801 2.170326 3.455732 4.614173 4.945759 18 H 2.170326 2.815801 4.256033 4.945759 4.614174 19 H 2.139623 3.461548 4.637488 4.860848 4.041667 6 7 8 9 10 6 C 0.000000 7 C 2.453117 0.000000 8 C 3.768633 2.890970 0.000000 9 H 3.921322 4.642107 2.657324 0.000000 10 H 3.395255 5.304146 4.584687 2.494090 0.000000 11 H 2.135493 4.584687 5.304146 4.307365 2.460976 12 H 1.090269 2.657325 4.642107 5.011391 4.307365 13 S 3.942447 2.483765 2.483754 4.436460 5.718496 14 O 3.960451 3.300954 3.300955 4.453821 5.357759 15 O 5.140000 3.175290 3.175275 5.523860 7.043941 16 H 4.637488 3.958853 1.083444 2.455908 4.766004 17 H 4.256033 2.734806 1.084923 3.706046 5.567338 18 H 3.455732 1.084923 2.734804 4.965807 6.029925 19 H 2.703249 1.083443 3.958853 5.582509 5.920893 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 S 5.718501 4.436471 0.000000 14 O 5.357758 4.453821 1.416533 0.000000 15 O 7.043947 5.523875 1.419605 2.593777 0.000000 16 H 5.920893 5.582509 3.096553 3.725697 3.671817 17 H 6.029925 4.965808 2.487320 3.663822 2.706416 18 H 5.567338 3.706047 2.487324 3.663817 2.706423 19 H 4.766004 2.455909 3.096569 3.725697 3.671839 16 17 18 19 16 H 0.000000 17 H 1.795673 0.000000 18 H 3.762594 2.179926 0.000000 19 H 5.015158 3.762595 1.795673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442965 0.6929181 0.6487687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4834167557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146322091598E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048758 0.000396873 -0.000487224 2 6 0.000048729 -0.000396917 -0.000487255 3 6 -0.000241516 -0.000113971 0.000211570 4 6 -0.000040122 -0.000096485 0.000263991 5 6 -0.000040111 0.000096498 0.000263960 6 6 -0.000241483 0.000113957 0.000211549 7 6 -0.003696599 0.002621161 -0.004948315 8 6 -0.003696743 -0.002621287 -0.004948494 9 1 -0.000022651 -0.000010060 0.000046226 10 1 0.000001734 0.000009265 0.000046636 11 1 0.000001734 -0.000009262 0.000046630 12 1 -0.000022647 0.000010059 0.000046221 13 16 0.008398489 0.000000280 0.009317127 14 8 -0.000257510 -0.000000081 0.002441097 15 8 0.000956207 -0.000000007 -0.000692430 16 1 -0.000577192 -0.000255163 -0.000832164 17 1 -0.000020954 -0.000096670 0.000166510 18 1 -0.000020950 0.000096659 0.000166509 19 1 -0.000577173 0.000255151 -0.000832145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317127 RMS 0.002128597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011096427 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694216 0.739434 -0.673278 2 6 0 -0.694211 -0.739429 -0.673280 3 6 0 -1.850009 -1.415813 -0.074243 4 6 0 -2.895715 -0.727460 0.428981 5 6 0 -2.895720 0.727448 0.428984 6 6 0 -1.850018 1.415809 -0.074239 7 6 0 0.385225 1.452304 -1.076848 8 6 0 0.385233 -1.452292 -1.076853 9 1 0 -1.831457 -2.505974 -0.072039 10 1 0 -3.763909 -1.230276 0.853928 11 1 0 -3.763917 1.230257 0.853932 12 1 0 -1.831472 2.505970 -0.072032 13 16 0 1.809867 -0.000001 0.397173 14 8 0 1.374345 0.000006 1.743492 15 8 0 3.092285 -0.000003 -0.208467 16 1 0 0.473026 -2.517255 -0.898749 17 1 0 1.155707 -1.091404 -1.749413 18 1 0 1.155704 1.091421 -1.749405 19 1 0 0.473012 2.517267 -0.898741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478863 0.000000 3 C 2.517894 1.467041 0.000000 4 C 2.865895 2.462061 1.349283 0.000000 5 C 2.462061 2.865895 2.437277 1.454909 0.000000 6 C 1.467041 2.517894 2.831622 2.437277 1.349283 7 C 1.355081 2.476236 3.771947 4.217044 3.682057 8 C 2.476236 1.355081 2.450074 3.682057 4.217044 9 H 3.491057 2.185292 1.090321 2.132318 3.440742 10 H 3.954129 3.463573 2.135167 1.089570 2.183350 11 H 3.463574 3.954128 3.395032 2.183349 1.089570 12 H 2.185292 3.491057 3.921828 3.440742 2.132318 13 S 2.821890 2.821885 3.952398 4.761588 4.761591 14 O 3.265957 3.265957 3.962974 4.526650 4.526650 15 O 3.885923 3.885918 5.142840 6.065615 6.065619 16 H 3.466888 2.138679 2.699903 4.039140 4.862039 17 H 2.816424 2.168904 3.456264 4.614313 4.946483 18 H 2.168904 2.816424 4.257546 4.946483 4.614313 19 H 2.138678 3.466888 4.641696 4.862039 4.039140 6 7 8 9 10 6 C 0.000000 7 C 2.450075 0.000000 8 C 3.771947 2.904596 0.000000 9 H 3.921828 4.646642 2.652096 0.000000 10 H 3.395032 5.304662 4.581767 2.493831 0.000000 11 H 2.135167 4.581767 5.304662 4.307116 2.460533 12 H 1.090321 2.652096 4.646643 5.011945 4.307116 13 S 3.952405 2.512277 2.512267 4.445144 5.726184 14 O 3.962974 3.322928 3.322929 4.455699 5.357852 15 O 5.142849 3.192406 3.192392 5.526458 7.046251 16 H 4.641696 3.974522 1.083317 2.448309 4.762333 17 H 4.257547 2.741612 1.084531 3.706446 5.567701 18 H 3.456265 1.084530 2.741611 4.967690 6.030772 19 H 2.699904 1.083317 3.974522 5.588109 5.921776 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 S 5.726188 4.445155 0.000000 14 O 5.357851 4.455699 1.415011 0.000000 15 O 7.046257 5.526473 1.418236 2.600281 0.000000 16 H 5.921775 5.588110 3.130994 3.759045 3.697778 17 H 6.030772 4.967690 2.495379 3.665974 2.704811 18 H 5.567702 3.706447 2.495382 3.665968 2.704819 19 H 4.762333 2.448310 3.131009 3.759043 3.697799 16 17 18 19 16 H 0.000000 17 H 1.795197 0.000000 18 H 3.769909 2.182826 0.000000 19 H 5.034522 3.769910 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295328 0.6906389 0.6473366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1677120290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494269993908E-03 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016860 0.000349927 -0.000533017 2 6 -0.000016885 -0.000349972 -0.000533048 3 6 -0.000255231 -0.000074720 0.000185856 4 6 -0.000053365 -0.000078824 0.000306022 5 6 -0.000053357 0.000078841 0.000305993 6 6 -0.000255198 0.000074707 0.000185836 7 6 -0.003761978 0.002451618 -0.005135672 8 6 -0.003762098 -0.002451722 -0.005135832 9 1 -0.000021155 -0.000006567 0.000046269 10 1 0.000004501 0.000007576 0.000055055 11 1 0.000004501 -0.000007573 0.000055048 12 1 -0.000021152 0.000006566 0.000046265 13 16 0.008638701 0.000000231 0.009674458 14 8 -0.000121335 -0.000000068 0.002631615 15 8 0.000979498 -0.000000003 -0.000618357 16 1 -0.000601929 -0.000234645 -0.000875647 17 1 -0.000042374 -0.000097606 0.000107393 18 1 -0.000042370 0.000097598 0.000107393 19 1 -0.000601914 0.000234636 -0.000875628 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674458 RMS 0.002189442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008586785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694185 0.740445 -0.674835 2 6 0 -0.694181 -0.740441 -0.674838 3 6 0 -1.850824 -1.415944 -0.073713 4 6 0 -2.895806 -0.727757 0.429825 5 6 0 -2.895811 0.727745 0.429827 6 6 0 -1.850833 1.415940 -0.073709 7 6 0 0.374838 1.458470 -1.090689 8 6 0 0.374845 -1.458458 -1.090694 9 1 0 -1.832089 -2.506143 -0.070608 10 1 0 -3.763748 -1.230101 0.855807 11 1 0 -3.763755 1.230083 0.855811 12 1 0 -1.832104 2.506139 -0.070601 13 16 0 1.818563 -0.000001 0.406977 14 8 0 1.374268 0.000005 1.748941 15 8 0 3.094297 -0.000003 -0.209619 16 1 0 0.454088 -2.526174 -0.926330 17 1 0 1.155934 -1.093023 -1.747764 18 1 0 1.155931 1.093040 -1.747756 19 1 0 0.454074 2.526186 -0.926321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519758 1.468155 0.000000 4 C 2.867582 2.463249 1.348755 0.000000 5 C 2.463249 2.867582 2.437407 1.455502 0.000000 6 C 1.468155 2.519758 2.831885 2.437407 1.348755 7 C 1.353256 2.480109 3.774926 4.217661 3.680091 8 C 2.480109 1.353257 2.447379 3.680091 4.217661 9 H 3.492886 2.185780 1.090364 2.131803 3.440926 10 H 3.955772 3.464806 2.134905 1.089556 2.183560 11 H 3.464806 3.955772 3.394817 2.183560 1.089556 12 H 2.185780 3.492886 3.922130 3.440926 2.131803 13 S 2.834164 2.834159 3.962368 4.770265 4.770268 14 O 3.271306 3.271307 3.965879 4.528050 4.528050 15 O 3.888095 3.888090 5.145637 6.067936 6.067940 16 H 3.471683 2.137900 2.696699 4.036738 4.863021 17 H 2.817042 2.167582 3.456490 4.614316 4.947094 18 H 2.167582 2.817041 4.258873 4.947094 4.614317 19 H 2.137899 3.471683 4.645416 4.863021 4.036738 6 7 8 9 10 6 C 0.000000 7 C 2.447379 0.000000 8 C 3.774926 2.916928 0.000000 9 H 3.922130 4.650726 2.647410 0.000000 10 H 3.394817 5.305200 4.579188 2.493558 0.000000 11 H 2.134905 4.579189 5.305200 4.306852 2.460184 12 H 1.090364 2.647411 4.650726 5.012283 4.306852 13 S 3.962375 2.540568 2.540558 4.453774 5.733828 14 O 3.965879 3.345067 3.345069 4.457832 5.358176 15 O 5.145646 3.209188 3.209174 5.528955 7.048478 16 H 4.645416 3.988820 1.083196 2.441161 4.758777 17 H 4.258873 2.748086 1.084151 3.706487 5.567822 18 H 3.456490 1.084151 2.748085 4.969428 6.031481 19 H 2.696699 1.083196 3.988820 5.593132 5.922474 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 S 5.733832 4.453784 0.000000 14 O 5.358176 4.457832 1.413600 0.000000 15 O 7.048484 5.528970 1.416929 2.606618 0.000000 16 H 5.922474 5.593132 3.165604 3.792808 3.723696 17 H 6.031481 4.969429 2.505331 3.670058 2.705149 18 H 5.567823 3.706488 2.505333 3.670052 2.705156 19 H 4.758777 2.441162 3.165618 3.792806 3.723717 16 17 18 19 16 H 0.000000 17 H 1.794788 0.000000 18 H 3.777041 2.186063 0.000000 19 H 5.052360 3.777042 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150331 0.6882754 0.6459309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8521280789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480183734851E-03 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099306 0.000293317 -0.000579261 2 6 -0.000099328 -0.000293361 -0.000579288 3 6 -0.000259132 -0.000038588 0.000154568 4 6 -0.000063090 -0.000059808 0.000342632 5 6 -0.000063083 0.000059825 0.000342607 6 6 -0.000259104 0.000038575 0.000154550 7 6 -0.003681547 0.002169088 -0.005139597 8 6 -0.003681647 -0.002169172 -0.005139741 9 1 -0.000019191 -0.000003308 0.000044242 10 1 0.000007258 0.000005830 0.000061909 11 1 0.000007258 -0.000005826 0.000061904 12 1 -0.000019187 0.000003308 0.000044238 13 16 0.008533707 0.000000187 0.009660408 14 8 0.000053257 -0.000000055 0.002730674 15 8 0.000965927 0.000000002 -0.000497989 16 1 -0.000596297 -0.000200446 -0.000879619 17 1 -0.000065107 -0.000090651 0.000048682 18 1 -0.000065104 0.000090645 0.000048683 19 1 -0.000596284 0.000200439 -0.000879601 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660408 RMS 0.002167616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001842037 Current lowest Hessian eigenvalue = 0.0000547070 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46556 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694466 0.741269 -0.676546 2 6 0 -0.694462 -0.741265 -0.676548 3 6 0 -1.851640 -1.415995 -0.073271 4 6 0 -2.895933 -0.727988 0.430793 5 6 0 -2.895937 0.727976 0.430795 6 6 0 -1.851648 1.415991 -0.073267 7 6 0 0.364625 1.463936 -1.104754 8 6 0 0.364632 -1.463924 -1.104760 9 1 0 -1.832681 -2.506222 -0.069219 10 1 0 -3.763486 -1.229969 0.857943 11 1 0 -3.763494 1.229951 0.857947 12 1 0 -1.832696 2.506218 -0.069213 13 16 0 1.827251 -0.000001 0.416889 14 8 0 1.374578 0.000005 1.754668 15 8 0 3.096309 -0.000003 -0.210521 16 1 0 0.435193 -2.534186 -0.954374 17 1 0 1.155082 -1.094561 -1.747690 18 1 0 1.155079 1.094578 -1.747683 19 1 0 0.435180 2.534197 -0.954365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482535 0.000000 3 C 2.521266 1.469104 0.000000 4 C 2.869037 2.464317 1.348326 0.000000 5 C 2.464317 2.869037 2.437468 1.455964 0.000000 6 C 1.469104 2.521266 2.831986 2.437468 1.348326 7 C 1.351769 2.483533 3.777537 4.218254 3.678425 8 C 2.483533 1.351770 2.445021 3.678425 4.218254 9 H 3.494364 2.186199 1.090399 2.131345 3.441012 10 H 3.957187 3.465892 2.134695 1.089538 2.183723 11 H 3.465893 3.957187 3.394611 2.183723 1.089538 12 H 2.186199 3.494364 3.922261 3.441012 2.131345 13 S 2.846776 2.846772 3.972346 4.778977 4.778980 14 O 3.277379 3.277380 3.969244 4.529887 4.529887 15 O 3.890583 3.890577 5.148404 6.070272 6.070276 16 H 3.475906 2.137258 2.693752 4.034531 4.863828 17 H 2.817526 2.166328 3.456498 4.614205 4.947545 18 H 2.166328 2.817525 4.259928 4.947545 4.614205 19 H 2.137258 3.475906 4.648644 4.863828 4.034531 6 7 8 9 10 6 C 0.000000 7 C 2.445021 0.000000 8 C 3.777537 2.927860 0.000000 9 H 3.922261 4.654314 2.643277 0.000000 10 H 3.394611 5.305714 4.576931 2.493283 0.000000 11 H 2.134695 4.576932 5.305714 4.306584 2.459921 12 H 1.090399 2.643277 4.654314 5.012440 4.306584 13 S 3.972352 2.568615 2.568607 4.462348 5.741402 14 O 3.969243 3.367401 3.367404 4.460297 5.358792 15 O 5.148413 3.225658 3.225645 5.531369 7.050619 16 H 4.648644 4.001571 1.083076 2.434653 4.755458 17 H 4.259929 2.753924 1.083790 3.706317 5.567763 18 H 3.456498 1.083790 2.753923 4.970886 6.032006 19 H 2.693752 1.083076 4.001571 5.597544 5.923023 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 S 5.741406 4.462358 0.000000 14 O 5.358792 4.460296 1.412291 0.000000 15 O 7.050624 5.531383 1.415681 2.612724 0.000000 16 H 5.923023 5.597544 3.200043 3.826679 3.749258 17 H 6.032006 4.970887 2.516998 3.675972 2.707269 18 H 5.567763 3.706317 2.517000 3.675966 2.707277 19 H 4.755459 2.434653 3.200056 3.826676 3.749278 16 17 18 19 16 H 0.000000 17 H 1.794467 0.000000 18 H 3.783583 2.189139 0.000000 19 H 5.068383 3.783584 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008018 0.6858262 0.6445535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5373212212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142961424569E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190033 0.000238137 -0.000631074 2 6 -0.000190053 -0.000238178 -0.000631100 3 6 -0.000258559 -0.000010441 0.000122247 4 6 -0.000067238 -0.000043114 0.000374397 5 6 -0.000067232 0.000043131 0.000374376 6 6 -0.000258533 0.000010432 0.000122230 7 6 -0.003508886 0.001828364 -0.005015021 8 6 -0.003508971 -0.001828432 -0.005015145 9 1 -0.000017163 -0.000000722 0.000040934 10 1 0.000009959 0.000004272 0.000067573 11 1 0.000009960 -0.000004269 0.000067568 12 1 -0.000017160 0.000000721 0.000040931 13 16 0.008190431 0.000000154 0.009386042 14 8 0.000250491 -0.000000047 0.002762765 15 8 0.000930122 0.000000004 -0.000349223 16 1 -0.000567750 -0.000159843 -0.000853471 17 1 -0.000085825 -0.000076591 -0.000005288 18 1 -0.000085822 0.000076586 -0.000005287 19 1 -0.000567739 0.000159838 -0.000853454 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386042 RMS 0.002090532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70983 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695082 0.741936 -0.678483 2 6 0 -0.695078 -0.741932 -0.678485 3 6 0 -1.852473 -1.415985 -0.072911 4 6 0 -2.896079 -0.728168 0.431900 5 6 0 -2.896083 0.728157 0.431902 6 6 0 -1.852481 1.415981 -0.072908 7 6 0 0.354569 1.468656 -1.119045 8 6 0 0.354576 -1.468645 -1.119051 9 1 0 -1.833242 -2.506231 -0.067884 10 1 0 -3.763116 -1.229874 0.860369 11 1 0 -3.763123 1.229855 0.860372 12 1 0 -1.833257 2.506227 -0.067877 13 16 0 1.835904 -0.000001 0.426894 14 8 0 1.375347 0.000005 1.760693 15 8 0 3.098329 -0.000003 -0.211126 16 1 0 0.416607 -2.541180 -0.982620 17 1 0 1.153211 -1.095793 -1.749158 18 1 0 1.153208 1.095810 -1.749150 19 1 0 0.416594 2.541191 -0.982611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870286 2.465269 1.347976 0.000000 5 C 2.465269 2.870286 2.437479 1.456325 0.000000 6 C 1.469908 2.522477 2.831966 2.437479 1.347976 7 C 1.350550 2.486474 3.779760 4.218789 3.677025 8 C 2.486474 1.350550 2.442999 3.677025 4.218789 9 H 3.495544 2.186550 1.090427 2.130942 3.441029 10 H 3.958399 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958399 3.394418 2.183852 1.089516 12 H 2.186550 3.495544 3.922262 3.441029 2.130942 13 S 2.859758 2.859754 3.982328 4.787684 4.787686 14 O 3.284314 3.284314 3.973154 4.532218 4.532218 15 O 3.893439 3.893433 5.151169 6.072613 6.072617 16 H 3.479541 2.136735 2.691163 4.032588 4.864499 17 H 2.817762 2.165117 3.456365 4.613991 4.947787 18 H 2.165117 2.817762 4.260634 4.947787 4.613991 19 H 2.136735 3.479541 4.651393 4.864500 4.032589 6 7 8 9 10 6 C 0.000000 7 C 2.443000 0.000000 8 C 3.779760 2.937302 0.000000 9 H 3.922262 4.657380 2.639713 0.000000 10 H 3.394418 5.306173 4.574986 2.493021 0.000000 11 H 2.134527 4.574987 5.306173 4.306325 2.459729 12 H 1.090427 2.639713 4.657380 5.012457 4.306325 13 S 3.982334 2.596388 2.596381 4.470864 5.748870 14 O 3.973154 3.389958 3.389960 4.463177 5.359756 15 O 5.151178 3.241835 3.241823 5.533723 7.052666 16 H 4.651393 4.012636 1.082956 2.428947 4.752496 17 H 4.260634 2.758853 1.083453 3.706065 5.567574 18 H 3.456365 1.083453 2.758853 4.971945 6.032299 19 H 2.691163 1.082956 4.012637 5.601335 5.923468 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 S 5.748874 4.470874 0.000000 14 O 5.359755 4.463177 1.411075 0.000000 15 O 7.052672 5.533737 1.414492 2.618538 0.000000 16 H 5.923468 5.601335 3.233995 3.860385 3.774178 17 H 6.032299 4.971945 2.530223 3.683635 2.711047 18 H 5.567574 3.706066 2.530225 3.683630 2.711055 19 H 4.752496 2.428948 3.234007 3.860382 3.774197 16 17 18 19 16 H 0.000000 17 H 1.794244 0.000000 18 H 3.789175 2.191603 0.000000 19 H 5.082372 3.789176 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868356 0.6832897 0.6432050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2236173301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233424269339E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283492 0.000189231 -0.000689030 2 6 -0.000283510 -0.000189268 -0.000689051 3 6 -0.000256541 0.000007946 0.000090158 4 6 -0.000065085 -0.000029925 0.000402044 5 6 -0.000065082 0.000029940 0.000402023 6 6 -0.000256518 -0.000007955 0.000090145 7 6 -0.003279914 0.001468854 -0.004801309 8 6 -0.003279987 -0.001468909 -0.004801416 9 1 -0.000015337 0.000001041 0.000036847 10 1 0.000012680 0.000003035 0.000072434 11 1 0.000012680 -0.000003032 0.000072429 12 1 -0.000015334 -0.000001041 0.000036844 13 16 0.007688088 0.000000124 0.008933405 14 8 0.000457158 -0.000000040 0.002746671 15 8 0.000882536 0.000000007 -0.000186304 16 1 -0.000523285 -0.000118363 -0.000805668 17 1 -0.000102892 -0.000057361 -0.000052284 18 1 -0.000102890 0.000057357 -0.000052283 19 1 -0.000523274 0.000118359 -0.000805653 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933405 RMS 0.001977954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95410 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696070 0.742471 -0.680721 2 6 0 -0.696066 -0.742467 -0.680724 3 6 0 -1.853340 -1.415935 -0.072636 4 6 0 -2.896227 -0.728310 0.433167 5 6 0 -2.896232 0.728299 0.433168 6 6 0 -1.853348 1.415931 -0.072632 7 6 0 0.344666 1.472597 -1.133550 8 6 0 0.344674 -1.472586 -1.133557 9 1 0 -1.833785 -2.506191 -0.066614 10 1 0 -3.762617 -1.229806 0.863129 11 1 0 -3.762624 1.229788 0.863132 12 1 0 -1.833800 2.506187 -0.066607 13 16 0 1.844488 -0.000001 0.436972 14 8 0 1.376650 0.000005 1.767041 15 8 0 3.100367 -0.000003 -0.211388 16 1 0 0.398578 -2.547087 -1.010818 17 1 0 1.150371 -1.096524 -1.752130 18 1 0 1.150368 1.096541 -1.752121 19 1 0 0.398565 2.547097 -1.010808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466103 2.871348 2.437458 1.456609 0.000000 6 C 1.470583 2.523442 2.831866 2.437458 1.347694 7 C 1.349544 2.488912 3.781586 4.219240 3.675868 8 C 2.488912 1.349544 2.441316 3.675868 4.219240 9 H 3.496474 2.186838 1.090448 2.130592 3.441003 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496474 3.922176 3.441003 2.130592 13 S 2.873141 2.873137 3.992306 4.796335 4.796338 14 O 3.292258 3.292259 3.977705 4.535101 4.535101 15 O 3.896726 3.896720 5.153962 6.074950 6.074954 16 H 3.482586 2.136319 2.689018 4.030977 4.865081 17 H 2.817652 2.163931 3.456155 4.613682 4.947777 18 H 2.163931 2.817652 4.260924 4.947777 4.613682 19 H 2.136319 3.482586 4.653694 4.865081 4.030977 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781586 2.945183 0.000000 9 H 3.922176 4.659910 2.636739 0.000000 10 H 3.394242 5.306551 4.573350 2.492784 0.000000 11 H 2.134394 4.573350 5.306551 4.306087 2.459594 12 H 1.090448 2.636739 4.659910 5.012379 4.306087 13 S 3.992312 2.623842 2.623835 4.479318 5.756184 14 O 3.977704 3.412762 3.412765 4.466565 5.361115 15 O 5.153971 3.257732 3.257720 5.536045 7.054611 16 H 4.653694 4.021918 1.082831 2.424178 4.749994 17 H 4.260924 2.762640 1.083146 3.705849 5.567297 18 H 3.456155 1.083146 2.762640 4.972503 6.032316 19 H 2.689019 1.082831 4.021918 5.604518 5.923856 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 S 5.756188 4.479327 0.000000 14 O 5.361115 4.466565 1.409949 0.000000 15 O 7.054617 5.536059 1.413365 2.624001 0.000000 16 H 5.923856 5.604518 3.267170 3.893687 3.798208 17 H 6.032316 4.972503 2.544862 3.692985 2.716381 18 H 5.567297 3.705850 2.544864 3.692980 2.716388 19 H 4.749994 2.424178 3.267181 3.893684 3.798227 16 17 18 19 16 H 0.000000 17 H 1.794121 0.000000 18 H 3.793513 2.193064 0.000000 19 H 5.094184 3.793514 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731265 0.6806650 0.6418852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9111191977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318220370110E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374999 0.000148186 -0.000750852 2 6 -0.000375016 -0.000148218 -0.000750873 3 6 -0.000254814 0.000016997 0.000057885 4 6 -0.000056687 -0.000020277 0.000426276 5 6 -0.000056684 0.000020290 0.000426257 6 6 -0.000254795 -0.000017005 0.000057875 7 6 -0.003019827 0.001118973 -0.004527683 8 6 -0.003019888 -0.001119016 -0.004527770 9 1 -0.000013888 0.000002000 0.000032196 10 1 0.000015514 0.000002158 0.000076797 11 1 0.000015514 -0.000002156 0.000076793 12 1 -0.000013886 -0.000002000 0.000032194 13 16 0.007086377 0.000000098 0.008364397 14 8 0.000662348 -0.000000032 0.002696463 15 8 0.000830378 0.000000008 -0.000020487 16 1 -0.000469163 -0.000079918 -0.000743598 17 1 -0.000115667 -0.000035413 -0.000091144 18 1 -0.000115665 0.000035410 -0.000091142 19 1 -0.000469153 0.000079915 -0.000743586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364397 RMS 0.001844401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19836 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697465 0.742896 -0.683335 2 6 0 -0.697461 -0.742892 -0.683338 3 6 0 -1.854260 -1.415868 -0.072456 4 6 0 -2.896358 -0.728423 0.434614 5 6 0 -2.896362 0.728412 0.434616 6 6 0 -1.854268 1.415864 -0.072453 7 6 0 0.334922 1.475738 -1.148245 8 6 0 0.334929 -1.475728 -1.148251 9 1 0 -1.834329 -2.506126 -0.065433 10 1 0 -3.761963 -1.229758 0.866281 11 1 0 -3.761970 1.229740 0.866284 12 1 0 -1.834344 2.506121 -0.065427 13 16 0 1.852964 -0.000001 0.447094 14 8 0 1.378563 0.000005 1.773736 15 8 0 3.102435 -0.000003 -0.211259 16 1 0 0.381327 -2.551873 -1.038721 17 1 0 1.146614 -1.096599 -1.756559 18 1 0 1.146610 1.096616 -1.756551 19 1 0 0.381314 2.551884 -1.038711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471141 0.000000 4 C 2.872233 2.466814 1.347467 0.000000 5 C 2.466814 2.872233 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490838 3.783018 4.219590 3.674934 8 C 2.490838 1.348711 2.439973 3.674934 4.219590 9 H 3.497199 2.187068 1.090462 2.130300 3.440958 10 H 3.960280 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960280 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922046 3.440958 2.130300 13 S 2.886945 2.886942 4.002265 4.804874 4.804876 14 O 3.301360 3.301361 3.982998 4.538591 4.538590 15 O 3.900512 3.900506 5.156817 6.077274 6.077278 16 H 3.485053 2.135999 2.687382 4.029752 4.865618 17 H 2.817122 2.162758 3.455919 4.613286 4.947481 18 H 2.162758 2.817122 4.260748 4.947481 4.613287 19 H 2.135999 3.485053 4.655587 4.865618 4.029752 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783018 2.951466 0.000000 9 H 3.922046 4.661907 2.634368 0.000000 10 H 3.394088 5.306834 4.572019 2.492584 0.000000 11 H 2.134290 4.572020 5.306834 4.305878 2.459498 12 H 1.090462 2.634369 4.661907 5.012247 4.305878 13 S 4.002271 2.650917 2.650911 4.487703 5.763282 14 O 3.982997 3.435833 3.435836 4.470561 5.362910 15 O 5.156825 3.273359 3.273348 5.538371 7.056439 16 H 4.655588 4.029368 1.082700 2.420437 4.748038 17 H 4.260748 2.765106 1.082871 3.705765 5.566969 18 H 3.455919 1.082870 2.765105 4.972487 6.032027 19 H 2.687383 1.082700 4.029368 5.607121 5.924234 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 S 5.763286 4.487713 0.000000 14 O 5.362910 4.470561 1.408913 0.000000 15 O 7.056445 5.538385 1.412305 2.629056 0.000000 16 H 5.924234 5.607121 3.299305 3.926382 3.821146 17 H 6.032027 4.972487 2.560771 3.703961 2.723180 18 H 5.566969 3.705765 2.560772 3.703955 2.723187 19 H 4.748039 2.420437 3.299315 3.926378 3.821165 16 17 18 19 16 H 0.000000 17 H 1.794095 0.000000 18 H 3.796368 2.193215 0.000000 19 H 5.103757 3.796369 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596638 0.6779529 0.6405932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5997875363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396749555341E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460064 0.000114932 -0.000812683 2 6 -0.000460077 -0.000114959 -0.000812701 3 6 -0.000254314 0.000018508 0.000024417 4 6 -0.000042567 -0.000013771 0.000447617 5 6 -0.000042564 0.000013781 0.000447604 6 6 -0.000254297 -0.000018515 0.000024409 7 6 -0.002747081 0.000799097 -0.004216453 8 6 -0.002747134 -0.000799131 -0.004216526 9 1 -0.000012956 0.000002306 0.000026995 10 1 0.000018543 0.000001619 0.000080832 11 1 0.000018543 -0.000001617 0.000080828 12 1 -0.000012954 -0.000002306 0.000026993 13 16 0.006431230 0.000000077 0.007726692 14 8 0.000857221 -0.000000027 0.002622422 15 8 0.000778176 0.000000010 0.000139532 16 1 -0.000410814 -0.000046974 -0.000673590 17 1 -0.000124043 -0.000013189 -0.000121405 18 1 -0.000124041 0.000013186 -0.000121404 19 1 -0.000410806 0.000046972 -0.000673579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726692 RMS 0.001700668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44262 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699300 0.743229 -0.686394 2 6 0 -0.699296 -0.743225 -0.686396 3 6 0 -1.855252 -1.415802 -0.072393 4 6 0 -2.896446 -0.728515 0.436269 5 6 0 -2.896450 0.728504 0.436271 6 6 0 -1.855260 1.415798 -0.072389 7 6 0 0.325348 1.478085 -1.163086 8 6 0 0.325355 -1.478074 -1.163093 9 1 0 -1.834899 -2.506053 -0.064382 10 1 0 -3.761119 -1.229721 0.869889 11 1 0 -3.761126 1.229704 0.869892 12 1 0 -1.834913 2.506049 -0.064376 13 16 0 1.861284 0.000000 0.457225 14 8 0 1.381161 0.000005 1.780800 15 8 0 3.104546 -0.000003 -0.210696 16 1 0 0.365037 -2.555552 -1.066100 17 1 0 1.141999 -1.095919 -1.762374 18 1 0 1.141996 1.095936 -1.762366 19 1 0 0.365024 2.555562 -1.066090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872952 2.467399 1.347288 0.000000 5 C 2.467399 2.872952 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347288 7 C 1.348018 2.492257 3.784073 4.219831 3.674207 8 C 2.492257 1.348018 2.438965 3.674207 4.219831 9 H 3.497758 2.187249 1.090470 2.130064 3.440916 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393960 2.184107 1.089447 12 H 2.187249 3.497758 3.921912 3.440916 2.130064 13 S 2.901179 2.901176 4.012184 4.813228 4.813230 14 O 3.311759 3.311760 3.989135 4.542734 4.542734 15 O 3.904860 3.904855 5.159769 6.079573 6.079576 16 H 3.486968 2.135769 2.686292 4.028951 4.866152 17 H 2.816129 2.161594 3.455701 4.612814 4.946880 18 H 2.161594 2.816128 4.260085 4.946880 4.612814 19 H 2.135769 3.486968 4.657123 4.866152 4.028951 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784073 2.956159 0.000000 9 H 3.921912 4.663386 2.632604 0.000000 10 H 3.393960 5.307016 4.570992 2.492431 0.000000 11 H 2.134210 4.570992 5.307016 4.305705 2.459425 12 H 1.090470 2.632604 4.663386 5.012101 4.305705 13 S 4.012190 2.677544 2.677538 4.496013 5.770088 14 O 3.989135 3.459180 3.459183 4.475273 5.365169 15 O 5.159777 3.288728 3.288717 5.540741 7.058133 16 H 4.657123 4.034998 1.082562 2.417769 4.746688 17 H 4.260086 2.766145 1.082630 3.705883 5.566622 18 H 3.455701 1.082630 2.766145 4.971858 6.031416 19 H 2.686292 1.082562 4.034998 5.609191 5.924647 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 S 5.770092 4.496023 0.000000 14 O 5.365169 4.475273 1.407966 0.000000 15 O 7.058138 5.540755 1.411319 2.633650 0.000000 16 H 5.924647 5.609192 3.330183 3.958310 3.842845 17 H 6.031416 4.971858 2.577795 3.716494 2.731361 18 H 5.566622 3.705884 2.577796 3.716489 2.731367 19 H 4.746688 2.417769 3.330192 3.958306 3.842863 16 17 18 19 16 H 0.000000 17 H 1.794156 0.000000 18 H 3.797606 2.191855 0.000000 19 H 5.111114 3.797607 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464344 0.6751570 0.6393276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2895045513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468842431007E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534569 0.000088677 -0.000869975 2 6 -0.000534582 -0.000088701 -0.000869990 3 6 -0.000255327 0.000014957 -0.000011242 4 6 -0.000023662 -0.000009706 0.000466348 5 6 -0.000023659 0.000009715 0.000466336 6 6 -0.000255314 -0.000014962 -0.000011249 7 6 -0.002475442 0.000522990 -0.003885299 8 6 -0.002475487 -0.000523017 -0.003885357 9 1 -0.000012647 0.000002144 0.000021156 10 1 0.000021793 0.000001360 0.000084568 11 1 0.000021792 -0.000001358 0.000084566 12 1 -0.000012645 -0.000002145 0.000021154 13 16 0.005758283 0.000000059 0.007057694 14 8 0.001034714 -0.000000022 0.002532132 15 8 0.000728693 0.000000012 0.000286982 16 1 -0.000352720 -0.000020764 -0.000600801 17 1 -0.000128254 0.000007122 -0.000143115 18 1 -0.000128253 -0.000007124 -0.000143114 19 1 -0.000352713 0.000020762 -0.000600793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057694 RMS 0.001554785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68687 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701597 0.743486 -0.689952 2 6 0 -0.701593 -0.743482 -0.689955 3 6 0 -1.856334 -1.415754 -0.072477 4 6 0 -2.896467 -0.728592 0.438155 5 6 0 -2.896471 0.728580 0.438157 6 6 0 -1.856342 1.415750 -0.072474 7 6 0 0.315959 1.479670 -1.178016 8 6 0 0.315965 -1.479659 -1.178023 9 1 0 -1.835528 -2.505989 -0.063522 10 1 0 -3.760047 -1.229689 0.874020 11 1 0 -3.760054 1.229671 0.874023 12 1 0 -1.835542 2.505985 -0.063516 13 16 0 1.869395 0.000000 0.467320 14 8 0 1.384510 0.000005 1.788248 15 8 0 3.106715 -0.000003 -0.209660 16 1 0 0.349831 -2.558182 -1.092746 17 1 0 1.136604 -1.094448 -1.769469 18 1 0 1.136601 1.094464 -1.769461 19 1 0 0.349819 2.558192 -1.092736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673671 8 C 2.493195 1.347439 2.438278 3.673670 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 S 2.915828 2.915824 4.022039 4.821321 4.821323 14 O 3.323565 3.323566 3.996216 4.547567 4.547567 15 O 3.909821 3.909816 5.162851 6.081834 6.081837 16 H 3.488374 2.135619 2.685750 4.028586 4.866718 17 H 2.814665 2.160439 3.455531 4.612278 4.945981 18 H 2.160439 2.814665 4.258945 4.945982 4.612278 19 H 2.135619 3.488374 4.658357 4.866718 4.028586 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784779 2.959329 0.000000 9 H 3.921804 4.664383 2.631423 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631424 4.664383 5.011974 4.305572 13 S 4.022045 2.703649 2.703643 4.504245 5.776517 14 O 3.996216 3.482805 3.482809 4.480815 5.367907 15 O 5.162859 3.303856 3.303845 5.543202 7.059668 16 H 4.658357 4.038894 1.082419 2.416158 4.745962 17 H 4.258945 2.765747 1.082425 3.706247 5.566283 18 H 3.455531 1.082424 2.765746 4.970618 6.030492 19 H 2.685750 1.082419 4.038894 5.610789 5.925130 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 S 5.776521 4.504255 0.000000 14 O 5.367907 4.480815 1.407112 0.000000 15 O 7.059673 5.543216 1.410412 2.637731 0.000000 16 H 5.925130 5.610789 3.359639 3.989362 3.863228 17 H 6.030492 4.970618 2.595770 3.730500 2.740830 18 H 5.566283 3.706248 2.595771 3.730495 2.740837 19 H 4.745962 2.416158 3.359648 3.989358 3.863245 16 17 18 19 16 H 0.000000 17 H 1.794291 0.000000 18 H 3.797206 2.188912 0.000000 19 H 5.116374 3.797206 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334222 0.6722843 0.6380863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9800881706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534634195481E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595079 0.000068301 -0.000918399 2 6 -0.000595089 -0.000068320 -0.000918410 3 6 -0.000257707 0.000008919 -0.000049473 4 6 -0.000001167 -0.000007432 0.000482373 5 6 -0.000001165 0.000007439 0.000482363 6 6 -0.000257696 -0.000008924 -0.000049477 7 6 -0.002215106 0.000298462 -0.003548377 8 6 -0.002215145 -0.000298484 -0.003548425 9 1 -0.000013017 0.000001713 0.000014609 10 1 0.000025226 0.000001301 0.000087901 11 1 0.000025226 -0.000001299 0.000087898 12 1 -0.000013016 -0.000001713 0.000014608 13 16 0.005095177 0.000000047 0.006386827 14 8 0.001189558 -0.000000020 0.002431043 15 8 0.000683204 0.000000012 0.000416919 16 1 -0.000298280 -0.000001491 -0.000529238 17 1 -0.000128827 0.000023814 -0.000156756 18 1 -0.000128825 -0.000023815 -0.000156755 19 1 -0.000298274 0.000001490 -0.000529231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386827 RMS 0.001412594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93111 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704361 0.743682 -0.694051 2 6 0 -0.704358 -0.743678 -0.694053 3 6 0 -1.857527 -1.415733 -0.072749 4 6 0 -2.896393 -0.728658 0.440297 5 6 0 -2.896397 0.728646 0.440299 6 6 0 -1.857535 1.415728 -0.072746 7 6 0 0.306766 1.480560 -1.192965 8 6 0 0.306772 -1.480550 -1.192973 9 1 0 -1.836259 -2.505947 -0.062934 10 1 0 -3.758702 -1.229656 0.878734 11 1 0 -3.758710 1.229638 0.878737 12 1 0 -1.836273 2.505942 -0.062928 13 16 0 1.877245 0.000000 0.477330 14 8 0 1.388664 0.000005 1.796089 15 8 0 3.108953 -0.000003 -0.208124 16 1 0 0.335765 -2.559865 -1.118483 17 1 0 1.130524 -1.092224 -1.777702 18 1 0 1.130521 1.092241 -1.777694 19 1 0 0.335753 2.559875 -1.118472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468197 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346954 2.493696 3.785176 4.220002 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961908 3.469705 2.134107 1.089405 2.184203 11 H 3.469705 3.961907 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 S 2.930851 2.930848 4.031800 4.829071 4.829074 14 O 3.336855 3.336857 4.004326 4.553112 4.553112 15 O 3.915426 3.915420 5.166095 6.084042 6.084045 16 H 3.489330 2.135540 2.685727 4.028642 4.867338 17 H 2.812766 2.159298 3.455426 4.611698 4.944814 18 H 2.159298 2.812766 4.257370 4.944814 4.611698 19 H 2.135540 3.489330 4.659343 4.867338 4.028642 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785176 2.961110 0.000000 9 H 3.921745 4.664950 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630781 4.664951 5.011889 4.305480 13 S 4.031805 2.729167 2.729162 4.512401 5.782480 14 O 4.004326 3.506707 3.506711 4.487303 5.371125 15 O 5.166104 3.318770 3.318759 5.545805 7.061019 16 H 4.659343 4.041216 1.082271 2.415529 4.745840 17 H 4.257370 2.764003 1.082253 3.706864 5.565975 18 H 3.455426 1.082253 2.764003 4.968816 6.029288 19 H 2.685727 1.082271 4.041216 5.611982 5.925702 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 S 5.782484 4.512410 0.000000 14 O 5.371125 4.487302 1.406355 0.000000 15 O 7.061025 5.545819 1.409593 2.641262 0.000000 16 H 5.925702 5.611983 3.387578 4.019485 3.882295 17 H 6.029288 4.968816 2.614520 3.745875 2.751491 18 H 5.565975 3.706864 2.614521 3.745869 2.751497 19 H 4.745840 2.415529 3.387587 4.019480 3.882312 16 17 18 19 16 H 0.000000 17 H 1.794486 0.000000 18 H 3.795270 2.184465 0.000000 19 H 5.119740 3.795270 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206077 0.6693447 0.6368662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6713036471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594459918040E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639372 0.000052678 -0.000954568 2 6 -0.000639382 -0.000052694 -0.000954578 3 6 -0.000261012 0.000002606 -0.000089714 4 6 0.000023538 -0.000006367 0.000495209 5 6 0.000023539 0.000006373 0.000495200 6 6 -0.000261002 -0.000002610 -0.000089717 7 6 -0.001973224 0.000127768 -0.003216889 8 6 -0.001973258 -0.000127785 -0.003216927 9 1 -0.000014048 0.000001181 0.000007406 10 1 0.000028752 0.000001370 0.000090627 11 1 0.000028752 -0.000001368 0.000090625 12 1 -0.000014047 -0.000001181 0.000007404 13 16 0.004462859 0.000000036 0.005736866 14 8 0.001318240 -0.000000017 0.002323036 15 8 0.000641901 0.000000012 0.000526032 16 1 -0.000249760 0.000011397 -0.000461752 17 1 -0.000126361 0.000035862 -0.000163256 18 1 -0.000126360 -0.000035863 -0.000163256 19 1 -0.000249755 -0.000011397 -0.000461747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736866 RMS 0.001278130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17535 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707581 0.743828 -0.698707 2 6 0 -0.707577 -0.743825 -0.698710 3 6 0 -1.858847 -1.415742 -0.073253 4 6 0 -2.896197 -0.728716 0.442714 5 6 0 -2.896202 0.728704 0.442716 6 6 0 -1.858855 1.415738 -0.073249 7 6 0 0.297774 1.480856 -1.207857 8 6 0 0.297780 -1.480846 -1.207865 9 1 0 -1.837140 -2.505931 -0.062713 10 1 0 -3.757046 -1.229619 0.884078 11 1 0 -3.757053 1.229602 0.884080 12 1 0 -1.837155 2.505926 -0.062707 13 16 0 1.884784 0.000000 0.487210 14 8 0 1.393659 0.000005 1.804321 15 8 0 3.111268 -0.000003 -0.206074 16 1 0 0.322821 -2.560742 -1.143173 17 1 0 1.123869 -1.089358 -1.786903 18 1 0 1.123866 1.089375 -1.786894 19 1 0 0.322809 2.560752 -1.143161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 S 2.946190 2.946187 4.041438 4.836403 4.836405 14 O 3.351660 3.351661 4.013529 4.559372 4.559372 15 O 3.921681 3.921676 5.169527 6.086181 6.086184 16 H 3.489908 2.135522 2.686155 4.029073 4.868018 17 H 2.810507 2.158182 3.455390 4.611094 4.943432 18 H 2.158182 2.810507 4.255438 4.943432 4.611094 19 H 2.135522 3.489908 4.660132 4.868018 4.029073 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569569 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 S 4.041443 2.754050 2.754045 4.520490 5.787894 14 O 4.013529 3.530878 3.530882 4.494841 5.374810 15 O 5.169535 3.333506 3.333496 5.548601 7.062162 16 H 4.660132 4.042193 1.082122 2.415746 4.746256 17 H 4.255439 2.761110 1.082114 3.707706 5.565711 18 H 3.455390 1.082114 2.761110 4.966546 6.027863 19 H 2.686155 1.082122 4.042193 5.612844 5.926367 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 S 5.787898 4.520499 0.000000 14 O 5.374810 4.494840 1.405697 0.000000 15 O 7.062167 5.548615 1.408867 2.644214 0.000000 16 H 5.926367 5.612844 3.413982 4.048683 3.900125 17 H 6.027863 4.966546 2.633872 3.762497 2.763236 18 H 5.565712 3.707706 2.633873 3.762491 2.763242 19 H 4.746256 2.415746 3.413990 4.048678 3.900142 16 17 18 19 16 H 0.000000 17 H 1.794724 0.000000 18 H 3.792018 2.178733 0.000000 19 H 5.121494 3.792019 1.794724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079684 0.6663511 0.6356633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3628738985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648769814774E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666752 0.000040798 -0.000976483 2 6 -0.000666761 -0.000040810 -0.000976492 3 6 -0.000264601 -0.000002434 -0.000130476 4 6 0.000048977 -0.000006092 0.000504036 5 6 0.000048979 0.000006097 0.000504030 6 6 -0.000264593 0.000002431 -0.000130477 7 6 -0.001754092 0.000008162 -0.002899399 8 6 -0.001754120 -0.000008175 -0.002899427 9 1 -0.000015622 0.000000676 -0.000000219 10 1 0.000032234 0.000001506 0.000092516 11 1 0.000032234 -0.000001505 0.000092514 12 1 -0.000015621 -0.000000676 -0.000000220 13 16 0.003876395 0.000000027 0.005124717 14 8 0.001418968 -0.000000015 0.002210831 15 8 0.000604206 0.000000013 0.000612528 16 1 -0.000208321 0.000018915 -0.000400129 17 1 -0.000121596 0.000042985 -0.000163863 18 1 -0.000121594 -0.000042986 -0.000163862 19 1 -0.000208317 -0.000018916 -0.000400125 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124717 RMS 0.001153931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854956 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41960 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711224 0.743937 -0.703918 2 6 0 -0.711220 -0.743933 -0.703921 3 6 0 -1.860306 -1.415781 -0.074029 4 6 0 -2.895857 -0.728768 0.445416 5 6 0 -2.895861 0.728757 0.445417 6 6 0 -1.860314 1.415776 -0.074025 7 6 0 0.288982 1.480679 -1.222617 8 6 0 0.288988 -1.480669 -1.222624 9 1 0 -1.838222 -2.505943 -0.062958 10 1 0 -3.755045 -1.229579 0.890074 11 1 0 -3.755052 1.229561 0.890076 12 1 0 -1.838237 2.505938 -0.062952 13 16 0 1.891974 0.000000 0.496916 14 8 0 1.399509 0.000005 1.812932 15 8 0 3.113666 -0.000003 -0.203510 16 1 0 0.310914 -2.560975 -1.166725 17 1 0 1.116756 -1.086015 -1.796886 18 1 0 1.116753 1.086031 -1.796877 19 1 0 0.310902 2.560985 -1.166713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219857 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 S 2.961770 2.961767 4.050928 4.843251 4.843254 14 O 3.367962 3.367963 4.023862 4.566332 4.566332 15 O 3.928567 3.928562 5.173161 6.088233 6.088236 16 H 3.490186 2.135553 2.686941 4.029808 4.868752 17 H 2.807991 2.157102 3.455413 4.610489 4.941904 18 H 2.157102 2.807991 4.253252 4.941904 4.610489 19 H 2.135552 3.490186 4.660769 4.868752 4.029809 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785258 2.961348 0.000000 9 H 3.921797 4.665078 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665079 5.011881 4.305403 13 S 4.050934 2.778271 2.778266 4.528529 5.792690 14 O 4.023862 3.555309 3.555314 4.503515 5.378938 15 O 5.173169 3.348110 3.348100 5.551639 7.063071 16 H 4.660770 4.042100 1.081974 2.416633 4.747110 17 H 4.253252 2.757338 1.082002 3.708719 5.565501 18 H 3.455414 1.082002 2.757338 4.963933 6.026290 19 H 2.686941 1.081974 4.042100 5.613445 5.927113 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 S 5.792694 4.528537 0.000000 14 O 5.378938 4.503515 1.405140 0.000000 15 O 7.063077 5.551652 1.408236 2.646578 0.000000 16 H 5.927113 5.613445 3.438901 4.077010 3.916859 17 H 6.026290 4.963933 2.653661 3.780234 2.775954 18 H 5.565502 3.708719 2.653662 3.780229 2.775960 19 H 4.747110 2.416633 3.438909 4.077005 3.916875 16 17 18 19 16 H 0.000000 17 H 1.794991 0.000000 18 H 3.787760 2.172046 0.000000 19 H 5.121960 3.787760 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954804 0.6633173 0.6344732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0545158914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698065165432E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678090 0.000031790 -0.000983619 2 6 -0.000678097 -0.000031800 -0.000983625 3 6 -0.000267750 -0.000005421 -0.000169557 4 6 0.000073678 -0.000006318 0.000507897 5 6 0.000073679 0.000006322 0.000507892 6 6 -0.000267742 0.000005418 -0.000169557 7 6 -0.001559524 -0.000067035 -0.002602072 8 6 -0.001559547 0.000067025 -0.002602093 9 1 -0.000017546 0.000000281 -0.000007864 10 1 0.000035506 0.000001667 0.000093349 11 1 0.000035506 -0.000001667 0.000093348 12 1 -0.000017545 -0.000000281 -0.000007864 13 16 0.003345592 0.000000019 0.004561921 14 8 0.001491514 -0.000000012 0.002096403 15 8 0.000569127 0.000000012 0.000675952 16 1 -0.000174150 0.000022280 -0.000345246 17 1 -0.000115233 0.000045591 -0.000160012 18 1 -0.000115232 -0.000045592 -0.000160012 19 1 -0.000174147 -0.000022280 -0.000345242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561921 RMS 0.001041309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483881 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66385 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715248 0.744017 -0.709659 2 6 0 -0.715244 -0.744013 -0.709662 3 6 0 -1.861913 -1.415843 -0.075109 4 6 0 -2.895355 -0.728816 0.448401 5 6 0 -2.895359 0.728804 0.448402 6 6 0 -1.861921 1.415838 -0.075106 7 6 0 0.280378 1.480161 -1.237178 8 6 0 0.280384 -1.480151 -1.237185 9 1 0 -1.839548 -2.505980 -0.063750 10 1 0 -3.752677 -1.229535 0.896718 11 1 0 -3.752684 1.229518 0.896720 12 1 0 -1.839562 2.505975 -0.063744 13 16 0 1.898788 0.000000 0.506418 14 8 0 1.406209 0.000005 1.821903 15 8 0 3.116145 -0.000003 -0.200454 16 1 0 0.299913 -2.560734 -1.189091 17 1 0 1.109298 -1.082388 -1.807467 18 1 0 1.109295 1.082404 -1.807459 19 1 0 0.299902 2.560744 -1.189079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 C 1.345903 2.493288 3.785056 4.219720 3.673013 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 S 2.977514 2.977511 4.060253 4.849572 4.849574 14 O 3.385696 3.385697 4.035331 4.573963 4.573963 15 O 3.936042 3.936038 5.177005 6.090182 6.090186 16 H 3.490242 2.135620 2.687978 4.030762 4.869519 17 H 2.805335 2.156068 3.455481 4.609902 4.940308 18 H 2.156068 2.805335 4.250924 4.940308 4.609902 19 H 2.135620 3.490241 4.661289 4.869519 4.030762 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664797 2.631233 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631233 4.664798 5.011955 4.305408 13 S 4.060259 2.801830 2.801826 4.536538 5.796822 14 O 4.035331 3.579990 3.579994 4.513378 5.383478 15 O 5.177013 3.362626 3.362617 5.554953 7.063728 16 H 4.661289 4.041228 1.081830 2.417992 4.748282 17 H 4.250924 2.752997 1.081912 3.709832 5.565346 18 H 3.455481 1.081912 2.752997 4.961119 6.024650 19 H 2.687978 1.081830 4.041228 5.613849 5.927914 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 S 5.796826 4.536547 0.000000 14 O 5.383478 4.513378 1.404683 0.000000 15 O 7.063734 5.554967 1.407703 2.648360 0.000000 16 H 5.927914 5.613849 3.462443 4.104553 3.932673 17 H 6.024650 4.961119 2.673747 3.798954 2.789531 18 H 5.565346 3.709832 2.673747 3.798948 2.789537 19 H 4.748282 2.417992 3.462450 4.104548 3.932688 16 17 18 19 16 H 0.000000 17 H 1.795272 0.000000 18 H 3.782848 2.164793 0.000000 19 H 5.121479 3.782848 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831221 0.6602578 0.6332908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7459972410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742853925021E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675493 0.000024940 -0.000976709 2 6 -0.000675499 -0.000024948 -0.000976715 3 6 -0.000269749 -0.000006246 -0.000204508 4 6 0.000096270 -0.000006876 0.000505917 5 6 0.000096271 0.000006879 0.000505915 6 6 -0.000269744 0.000006245 -0.000204509 7 6 -0.001389324 -0.000106932 -0.002328923 8 6 -0.001389343 0.000106924 -0.002328939 9 1 -0.000019572 0.000000040 -0.000015038 10 1 0.000038396 0.000001829 0.000092978 11 1 0.000038396 -0.000001829 0.000092977 12 1 -0.000019571 -0.000000040 -0.000015038 13 16 0.002875699 0.000000012 0.004055245 14 8 0.001536975 -0.000000009 0.001981260 15 8 0.000535535 0.000000012 0.000716975 16 1 -0.000146705 0.000022700 -0.000297302 17 1 -0.000107920 0.000044582 -0.000153143 18 1 -0.000107919 -0.000044583 -0.000153143 19 1 -0.000146702 -0.000022700 -0.000297299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055245 RMS 0.000940627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90810 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719600 0.744075 -0.715888 2 6 0 -0.719597 -0.744072 -0.715891 3 6 0 -1.863668 -1.415919 -0.076513 4 6 0 -2.894681 -0.728858 0.451654 5 6 0 -2.894685 0.728847 0.451655 6 6 0 -1.863676 1.415915 -0.076509 7 6 0 0.271947 1.479428 -1.251487 8 6 0 0.271953 -1.479418 -1.251495 9 1 0 -1.841147 -2.506037 -0.065141 10 1 0 -3.749936 -1.229491 0.903975 11 1 0 -3.749944 1.229473 0.903977 12 1 0 -1.841161 2.506032 -0.065135 13 16 0 1.905218 0.000000 0.515698 14 8 0 1.413726 0.000005 1.831203 15 8 0 3.118698 -0.000003 -0.196944 16 1 0 0.289666 -2.560179 -1.210268 17 1 0 1.101596 -1.078671 -1.818481 18 1 0 1.101594 1.078687 -1.818473 19 1 0 0.289655 2.560189 -1.210256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437618 1.346848 7 C 1.345651 2.492785 3.784766 4.219568 3.673095 8 C 2.492785 1.345651 2.438338 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 S 2.993346 2.993343 4.069403 4.855344 4.855346 14 O 3.404760 3.404762 4.047904 4.582223 4.582223 15 O 3.944045 3.944040 5.181051 6.092014 6.092017 16 H 3.490147 2.135712 2.689159 4.031846 4.870294 17 H 2.802654 2.155089 3.455573 4.609351 4.938715 18 H 2.155089 2.802654 4.248560 4.938715 4.609351 19 H 2.135712 3.490147 4.661718 4.870294 4.031846 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784766 2.958846 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 S 4.069408 2.824752 2.824748 4.544540 5.800273 14 O 4.047904 3.604904 3.604908 4.524441 5.388396 15 O 5.181059 3.377094 3.377085 5.558565 7.064120 16 H 4.661718 4.039856 1.081692 2.419630 4.749646 17 H 4.248560 2.748394 1.081841 3.710972 5.565239 18 H 3.455573 1.081841 2.748393 4.958240 6.023018 19 H 2.689159 1.081692 4.039856 5.614111 5.928738 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 S 5.800277 4.544549 0.000000 14 O 5.388397 4.524441 1.404322 0.000000 15 O 7.064126 5.558578 1.407264 2.649587 0.000000 16 H 5.928738 5.614112 3.484750 4.131416 3.947752 17 H 6.023018 4.958240 2.694017 3.818529 2.803855 18 H 5.565239 3.710972 2.694017 3.818523 2.803861 19 H 4.749646 2.419630 3.484756 4.131410 3.947768 16 17 18 19 16 H 0.000000 17 H 1.795556 0.000000 18 H 3.777630 2.157357 0.000000 19 H 5.120368 3.777630 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708771 0.6571857 0.6321117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4371938355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783622441350E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661754 0.000019704 -0.000957376 2 6 -0.000661758 -0.000019711 -0.000957380 3 6 -0.000270001 -0.000005277 -0.000233169 4 6 0.000115605 -0.000007654 0.000497552 5 6 0.000115605 0.000007657 0.000497550 6 6 -0.000269996 0.000005275 -0.000233168 7 6 -0.001241911 -0.000121382 -0.002082097 8 6 -0.001241927 0.000121375 -0.002082109 9 1 -0.000021455 -0.000000034 -0.000021270 10 1 0.000040747 0.000001979 0.000091344 11 1 0.000040747 -0.000001979 0.000091344 12 1 -0.000021454 0.000000033 -0.000021271 13 16 0.002468151 0.000000008 0.003607375 14 8 0.001557476 -0.000000008 0.001866670 15 8 0.000502406 0.000000012 0.000737158 16 1 -0.000125017 0.000021243 -0.000256048 17 1 -0.000100226 0.000041104 -0.000144530 18 1 -0.000100225 -0.000041105 -0.000144530 19 1 -0.000125014 -0.000021243 -0.000256046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607375 RMS 0.000851543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15236 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724227 0.744118 -0.722549 2 6 0 -0.724224 -0.744115 -0.722551 3 6 0 -1.865565 -1.416004 -0.078237 4 6 0 -2.893835 -0.728896 0.455145 5 6 0 -2.893839 0.728885 0.455146 6 6 0 -1.865573 1.415999 -0.078234 7 6 0 0.263669 1.478589 -1.265511 8 6 0 0.263675 -1.478579 -1.265519 9 1 0 -1.843033 -2.506107 -0.067144 10 1 0 -3.746834 -1.229447 0.911780 11 1 0 -3.746841 1.229430 0.911782 12 1 0 -1.843047 2.506103 -0.067138 13 16 0 1.911271 0.000000 0.524752 14 8 0 1.422010 0.000005 1.840799 15 8 0 3.121309 -0.000003 -0.193035 16 1 0 0.280019 -2.559444 -1.230288 17 1 0 1.093731 -1.075027 -1.829793 18 1 0 1.093729 1.075044 -1.829785 19 1 0 0.280008 2.559455 -1.230275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 S 3.009206 3.009204 4.078377 4.860574 4.860577 14 O 3.425024 3.425026 4.061519 4.591063 4.591063 15 O 3.952499 3.952494 5.185282 6.093716 6.093720 16 H 3.489962 2.135819 2.690392 4.032981 4.871055 17 H 2.800046 2.154170 3.455669 4.608843 4.937182 18 H 2.154170 2.800046 4.246252 4.937182 4.608843 19 H 2.135819 3.489962 4.662075 4.871055 4.032982 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957168 0.000000 9 H 3.922187 4.663913 2.632515 0.000000 10 H 3.393767 5.306429 4.570216 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012210 4.305464 13 S 4.078382 2.847079 2.847076 4.552550 5.803058 14 O 4.061518 3.630032 3.630036 4.536667 5.393661 15 O 5.185290 3.391540 3.391531 5.562472 7.064243 16 H 4.662075 4.038220 1.081563 2.421383 4.751093 17 H 4.246252 2.743788 1.081782 3.712076 5.565172 18 H 3.455669 1.081782 2.743788 4.955413 6.021453 19 H 2.690392 1.081563 4.038220 5.614276 5.929556 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 S 5.803062 4.552559 0.000000 14 O 5.393661 4.536667 1.404050 0.000000 15 O 7.064248 5.562485 1.406915 2.650301 0.000000 16 H 5.929556 5.614276 3.505981 4.157704 3.962267 17 H 6.021453 4.955413 2.714395 3.838842 2.818816 18 H 5.565172 3.712076 2.714395 3.838836 2.818822 19 H 4.751094 2.421383 3.505988 4.157698 3.962282 16 17 18 19 16 H 0.000000 17 H 1.795836 0.000000 18 H 3.772403 2.150071 0.000000 19 H 5.118899 3.772403 1.795836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587366 0.6541124 0.6309316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1281220391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820818716329E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639805 0.000015688 -0.000927715 2 6 -0.000639809 -0.000015693 -0.000927719 3 6 -0.000268075 -0.000003097 -0.000254078 4 6 0.000130850 -0.000008565 0.000482742 5 6 0.000130852 0.000008567 0.000482741 6 6 -0.000268070 0.000003096 -0.000254076 7 6 -0.001114950 -0.000119500 -0.001862167 8 6 -0.001114963 0.000119494 -0.001862175 9 1 -0.000022987 0.000000048 -0.000026211 10 1 0.000042433 0.000002110 0.000088492 11 1 0.000042433 -0.000002110 0.000088492 12 1 -0.000022987 -0.000000048 -0.000026211 13 16 0.002121379 0.000000004 0.003217701 14 8 0.001555866 -0.000000006 0.001753795 15 8 0.000468975 0.000000012 0.000738711 16 1 -0.000107972 0.000018786 -0.000220973 17 1 -0.000092601 0.000036267 -0.000135188 18 1 -0.000092600 -0.000036267 -0.000135189 19 1 -0.000107970 -0.000018786 -0.000220972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217701 RMS 0.000773233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39663 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729077 0.744150 -0.729577 2 6 0 -0.729074 -0.744147 -0.729580 3 6 0 -1.867593 -1.416088 -0.080265 4 6 0 -2.892828 -0.728930 0.458832 5 6 0 -2.892832 0.728919 0.458834 6 6 0 -1.867601 1.416083 -0.080261 7 6 0 0.255522 1.477726 -1.279234 8 6 0 0.255528 -1.477716 -1.279242 9 1 0 -1.845198 -2.506185 -0.069729 10 1 0 -3.743398 -1.229406 0.920042 11 1 0 -3.743405 1.229389 0.920044 12 1 0 -1.845212 2.506181 -0.069723 13 16 0 1.916974 0.000000 0.533594 14 8 0 1.430996 0.000005 1.850653 15 8 0 3.123958 -0.000003 -0.188795 16 1 0 0.270835 -2.558634 -1.249217 17 1 0 1.085760 -1.071580 -1.841304 18 1 0 1.085758 1.071596 -1.841295 19 1 0 0.270825 2.558644 -1.249205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491640 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 S 3.025053 3.025050 4.087184 4.865298 4.865300 14 O 3.446340 3.446341 4.076083 4.600431 4.600431 15 O 3.961323 3.961319 5.189668 6.095282 6.095286 16 H 3.489733 2.135932 2.691605 4.034106 4.871779 17 H 2.797579 2.153315 3.455755 4.608384 4.935750 18 H 2.153315 2.797579 4.244065 4.935750 4.608384 19 H 2.135932 3.489733 4.662376 4.871779 4.034106 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955442 0.000000 9 H 3.922347 4.663419 2.633195 0.000000 10 H 3.393794 5.306293 4.570548 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 S 4.087190 2.868875 2.868871 4.560581 5.805221 14 O 4.076083 3.655352 3.655356 4.549978 5.399245 15 O 5.189676 3.405975 3.405966 5.566654 7.064101 16 H 4.662376 4.036501 1.081443 2.423126 4.752536 17 H 4.244064 2.739376 1.081733 3.713097 5.565133 18 H 3.455755 1.081733 2.739376 4.952724 6.019995 19 H 2.691605 1.081443 4.036501 5.614376 5.930341 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 S 5.805225 4.560589 0.000000 14 O 5.399245 4.549978 1.403859 0.000000 15 O 7.064106 5.566667 1.406647 2.650560 0.000000 16 H 5.930341 5.614376 3.526301 4.183516 3.976355 17 H 6.019995 4.952723 2.734838 3.859796 2.834309 18 H 5.565133 3.713096 2.734838 3.859790 2.834314 19 H 4.752536 2.423126 3.526307 4.183510 3.976369 16 17 18 19 16 H 0.000000 17 H 1.796107 0.000000 18 H 3.767390 2.143176 0.000000 19 H 5.117278 3.767390 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466989 0.6510461 0.6297469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8189246089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854843733634E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612304 0.000012611 -0.000889983 2 6 -0.000612308 -0.000012615 -0.000889986 3 6 -0.000263734 -0.000000319 -0.000266704 4 6 0.000141530 -0.000009503 0.000461954 5 6 0.000141531 0.000009505 0.000461955 6 6 -0.000263729 0.000000319 -0.000266702 7 6 -0.001005857 -0.000108660 -0.001668436 8 6 -0.001005868 0.000108655 -0.001668442 9 1 -0.000024028 0.000000249 -0.000029680 10 1 0.000043380 0.000002219 0.000084563 11 1 0.000043380 -0.000002219 0.000084563 12 1 -0.000024028 -0.000000249 -0.000029680 13 16 0.001831540 0.000000004 0.002883102 14 8 0.001535441 -0.000000007 0.001643760 15 8 0.000434846 0.000000011 0.000724268 16 1 -0.000094523 0.000015971 -0.000191436 17 1 -0.000085375 0.000030983 -0.000125841 18 1 -0.000085374 -0.000030983 -0.000125841 19 1 -0.000094521 -0.000015971 -0.000191435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883102 RMS 0.000704597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64090 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734103 0.744174 -0.736904 2 6 0 -0.734099 -0.744170 -0.736907 3 6 0 -1.869735 -1.416168 -0.082560 4 6 0 -2.891677 -0.728960 0.462664 5 6 0 -2.891681 0.728948 0.462666 6 6 0 -1.869743 1.416163 -0.082557 7 6 0 0.247483 1.476895 -1.292660 8 6 0 0.247489 -1.476885 -1.292668 9 1 0 -1.847617 -2.506266 -0.072829 10 1 0 -3.739671 -1.229370 0.928655 11 1 0 -3.739678 1.229352 0.928657 12 1 0 -1.847631 2.506261 -0.072823 13 16 0 1.922366 0.000000 0.542248 14 8 0 1.440609 0.000005 1.860728 15 8 0 3.126619 -0.000003 -0.184303 16 1 0 0.262000 -2.557820 -1.267150 17 1 0 1.077717 -1.068401 -1.852950 18 1 0 1.077714 1.068417 -1.852941 19 1 0 0.261989 2.557830 -1.267137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783750 4.219157 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 S 3.040864 3.040861 4.095845 4.869572 4.869574 14 O 3.468552 3.468553 4.091490 4.610279 4.610279 15 O 3.970433 3.970429 5.194173 6.096707 6.096711 16 H 3.489490 2.136046 2.692752 4.035179 4.872455 17 H 2.795295 2.152523 3.455820 4.607969 4.934436 18 H 2.152523 2.795295 4.242036 4.934437 4.607969 19 H 2.136046 3.489490 4.662631 4.872455 4.035179 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783750 2.953781 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012527 4.305544 13 S 4.095850 2.890214 2.890211 4.568639 5.806834 14 O 4.091490 3.680843 3.680848 4.564260 5.405129 15 O 5.194180 3.420396 3.420387 5.571069 7.063707 16 H 4.662631 4.034822 1.081333 2.424777 4.753915 17 H 4.242036 2.735278 1.081690 3.714009 5.565111 18 H 3.455820 1.081690 2.735278 4.950225 6.018662 19 H 2.692752 1.081333 4.034822 5.614435 5.931076 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 S 5.806837 4.568647 0.000000 14 O 5.405129 4.564260 1.403738 0.000000 15 O 7.063712 5.571082 1.406450 2.650431 0.000000 16 H 5.931076 5.614435 3.545867 4.208943 3.990116 17 H 6.018662 4.950224 2.755337 3.881312 2.850238 18 H 5.565111 3.714009 2.755337 3.881306 2.850243 19 H 4.753915 2.424777 3.545874 4.208937 3.990130 16 17 18 19 16 H 0.000000 17 H 1.796364 0.000000 18 H 3.762730 2.136818 0.000000 19 H 5.115649 3.762730 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347671 0.6479921 0.6285546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098194660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886048988428E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581410 0.000010279 -0.000846406 2 6 -0.000581413 -0.000010282 -0.000846409 3 6 -0.000256980 0.000002554 -0.000271384 4 6 0.000147562 -0.000010380 0.000436108 5 6 0.000147563 0.000010382 0.000436108 6 6 -0.000256976 -0.000002554 -0.000271381 7 6 -0.000912139 -0.000094128 -0.001499258 8 6 -0.000912148 0.000094124 -0.001499263 9 1 -0.000024517 0.000000520 -0.000031680 10 1 0.000043567 0.000002303 0.000079760 11 1 0.000043567 -0.000002302 0.000079759 12 1 -0.000024517 -0.000000520 -0.000031680 13 16 0.001593245 0.000000001 0.002598730 14 8 0.001499744 -0.000000006 0.001537626 15 8 0.000399955 0.000000011 0.000696739 16 1 -0.000083795 0.000013222 -0.000166741 17 1 -0.000078758 0.000025875 -0.000116943 18 1 -0.000078757 -0.000025875 -0.000116943 19 1 -0.000083793 -0.000013222 -0.000166741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598730 RMS 0.000644430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88519 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739264 0.744192 -0.744463 2 6 0 -0.739261 -0.744189 -0.744466 3 6 0 -1.871971 -1.416241 -0.085079 4 6 0 -2.890408 -0.728986 0.466587 5 6 0 -2.890412 0.728974 0.466588 6 6 0 -1.871979 1.416236 -0.085076 7 6 0 0.239529 1.476128 -1.305807 8 6 0 0.239535 -1.476118 -1.305815 9 1 0 -1.850255 -2.506344 -0.076354 10 1 0 -3.735705 -1.229337 0.937504 11 1 0 -3.735712 1.229319 0.937506 12 1 0 -1.850269 2.506340 -0.076348 13 16 0 1.927498 0.000000 0.550751 14 8 0 1.450769 0.000005 1.870989 15 8 0 3.129266 -0.000003 -0.179640 16 1 0 0.253421 -2.557044 -1.284196 17 1 0 1.069613 -1.065521 -1.864699 18 1 0 1.069611 1.065537 -1.864691 19 1 0 0.253410 2.557054 -1.284184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 S 3.056636 3.056633 4.104386 4.873472 4.873474 14 O 3.491511 3.491512 4.107621 4.620562 4.620562 15 O 3.979745 3.979741 5.198754 6.097991 6.097995 16 H 3.489254 2.136158 2.693808 4.036174 4.873074 17 H 2.793211 2.151790 3.455860 4.607593 4.933246 18 H 2.151790 2.793211 4.240182 4.933246 4.607593 19 H 2.136158 3.489254 4.662850 4.873074 4.036174 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952246 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 S 4.104391 2.911185 2.911182 4.576728 5.807987 14 O 4.107621 3.706491 3.706495 4.579376 5.411301 15 O 5.198761 3.434791 3.434782 5.575665 7.063079 16 H 4.662850 4.033254 1.081232 2.426294 4.755195 17 H 4.240182 2.731553 1.081652 3.714805 5.565093 18 H 3.455860 1.081652 2.731552 4.947939 6.017458 19 H 2.693808 1.081232 4.033254 5.614469 5.931753 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 S 5.807991 4.576736 0.000000 14 O 5.411302 4.579376 1.403674 0.000000 15 O 7.063085 5.575678 1.406313 2.649987 0.000000 16 H 5.931753 5.614469 3.564834 4.234068 4.003622 17 H 6.017457 4.947939 2.775914 3.903331 2.866517 18 H 5.565093 3.714805 2.775914 3.903325 2.866522 19 H 4.755195 2.426294 3.564840 4.234063 4.003636 16 17 18 19 16 H 0.000000 17 H 1.796607 0.000000 18 H 3.758489 2.131058 0.000000 19 H 5.114099 3.758489 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229466 0.6449529 0.6273520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2010364387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914739053655E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548799 0.000008541 -0.000799051 2 6 -0.000548802 -0.000008544 -0.000799053 3 6 -0.000248008 0.000005180 -0.000269144 4 6 0.000149196 -0.000011101 0.000406425 5 6 0.000149197 0.000011103 0.000406426 6 6 -0.000248005 -0.000005180 -0.000269142 7 6 -0.000831537 -0.000079169 -0.001352366 8 6 -0.000831544 0.000079166 -0.001352369 9 1 -0.000024463 0.000000809 -0.000032356 10 1 0.000043030 0.000002358 0.000074326 11 1 0.000043031 -0.000002357 0.000074326 12 1 -0.000024463 -0.000000809 -0.000032356 13 16 0.001400164 0.000000001 0.002358719 14 8 0.001452365 -0.000000006 0.001436360 15 8 0.000364561 0.000000010 0.000659122 16 1 -0.000075117 0.000010767 -0.000146193 17 1 -0.000072846 0.000021295 -0.000108740 18 1 -0.000072845 -0.000021296 -0.000108740 19 1 -0.000075116 -0.000010767 -0.000146193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358719 RMS 0.000591566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996478 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12948 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744527 0.744206 -0.752189 2 6 0 -0.744524 -0.744202 -0.752192 3 6 0 -1.874280 -1.416305 -0.087773 4 6 0 -2.889050 -0.729009 0.470542 5 6 0 -2.889054 0.728997 0.470544 6 6 0 -1.874288 1.416301 -0.087769 7 6 0 0.231636 1.475438 -1.318705 8 6 0 0.231642 -1.475428 -1.318713 9 1 0 -1.853065 -2.506417 -0.080201 10 1 0 -3.731559 -1.229308 0.946474 11 1 0 -3.731566 1.229291 0.946476 12 1 0 -1.853079 2.506413 -0.080195 13 16 0 1.932427 0.000000 0.559146 14 8 0 1.461400 0.000005 1.881408 15 8 0 3.131868 -0.000003 -0.174888 16 1 0 0.245024 -2.556330 -1.300476 17 1 0 1.061446 -1.062940 -1.876543 18 1 0 1.061444 1.062957 -1.876535 19 1 0 0.245014 2.556340 -1.300463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440003 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 S 3.072381 3.072378 4.112839 4.877083 4.877085 14 O 3.515080 3.515081 4.124363 4.631243 4.631243 15 O 3.989181 3.989176 5.203367 6.099138 6.099141 16 H 3.489035 2.136265 2.694765 4.037082 4.873636 17 H 2.791324 2.151113 3.455873 4.607249 4.932171 18 H 2.151113 2.791324 4.238500 4.932171 4.607249 19 H 2.136265 3.489035 4.663039 4.873636 4.037082 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950865 0.000000 9 H 3.922783 4.662086 2.634930 0.000000 10 H 3.393870 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662086 5.012830 4.305618 13 S 4.112844 2.931881 2.931878 4.584849 5.808783 14 O 4.124363 3.732284 3.732289 4.595187 5.417760 15 O 5.203374 3.449143 3.449134 5.580380 7.062243 16 H 4.663040 4.031831 1.081139 2.427662 4.756363 17 H 4.238500 2.728210 1.081617 3.715488 5.565070 18 H 3.455873 1.081617 2.728210 4.945868 6.016372 19 H 2.694765 1.081139 4.031831 5.614489 5.932368 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 S 5.808786 4.584857 0.000000 14 O 5.417761 4.595187 1.403654 0.000000 15 O 7.062248 5.580393 1.406223 2.649306 0.000000 16 H 5.932368 5.614489 3.583343 4.258968 4.016918 17 H 6.016372 4.945868 2.796610 3.925814 2.883074 18 H 5.565070 3.715488 2.796610 3.925808 2.883078 19 H 4.756363 2.427662 3.583348 4.258962 4.016931 16 17 18 19 16 H 0.000000 17 H 1.796834 0.000000 18 H 3.754680 2.125897 0.000000 19 H 5.112671 3.754680 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112429 0.6419281 0.6261363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8927680719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941177701770E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515716 0.000007279 -0.000749779 2 6 -0.000515717 -0.000007282 -0.000749780 3 6 -0.000237190 0.000007367 -0.000261409 4 6 0.000146946 -0.000011594 0.000374264 5 6 0.000146947 0.000011595 0.000374265 6 6 -0.000237187 -0.000007367 -0.000261407 7 6 -0.000762076 -0.000065499 -0.001225184 8 6 -0.000762081 0.000065497 -0.001225186 9 1 -0.000023927 0.000001074 -0.000031944 10 1 0.000041854 0.000002381 0.000068516 11 1 0.000041854 -0.000002381 0.000068516 12 1 -0.000023926 -0.000001074 -0.000031944 13 16 0.001245558 -0.000000001 0.002156781 14 8 0.001396819 -0.000000005 0.001340778 15 8 0.000329143 0.000000009 0.000614413 16 1 -0.000067997 0.000008697 -0.000129126 17 1 -0.000067654 0.000017381 -0.000101324 18 1 -0.000067653 -0.000017381 -0.000101324 19 1 -0.000067996 -0.000008698 -0.000129125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156781 RMS 0.000544968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247672 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37378 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749864 0.744216 -0.760026 2 6 0 -0.749860 -0.744213 -0.760029 3 6 0 -1.876643 -1.416361 -0.090592 4 6 0 -2.887632 -0.729028 0.474478 5 6 0 -2.887636 0.729017 0.474480 6 6 0 -1.876651 1.416356 -0.090588 7 6 0 0.223782 1.474827 -1.331389 8 6 0 0.223788 -1.474817 -1.331397 9 1 0 -1.856000 -2.506484 -0.084265 10 1 0 -3.727293 -1.229283 0.955457 11 1 0 -3.727300 1.229265 0.955459 12 1 0 -1.856014 2.506479 -0.084259 13 16 0 1.937211 0.000000 0.567475 14 8 0 1.472431 0.000004 1.891962 15 8 0 3.134400 -0.000002 -0.170123 16 1 0 0.236752 -2.555685 -1.316107 17 1 0 1.053203 -1.060641 -1.888491 18 1 0 1.053201 1.060657 -1.888482 19 1 0 0.236741 2.555695 -1.316095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 S 3.088120 3.088118 4.121239 4.880496 4.880498 14 O 3.539136 3.539138 4.141607 4.642295 4.642295 15 O 3.998668 3.998664 5.207969 6.100152 6.100156 16 H 3.488838 2.136366 2.695624 4.037901 4.874143 17 H 2.789623 2.150486 3.455861 4.606927 4.931199 18 H 2.150486 2.789623 4.236981 4.931199 4.606927 19 H 2.136366 3.488838 4.663205 4.874143 4.037901 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571763 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 S 4.121244 2.952395 2.952392 4.593003 5.809325 14 O 4.141607 3.758220 3.758225 4.611552 5.424511 15 O 5.207977 3.463431 3.463423 5.585151 7.061224 16 H 4.663205 4.030562 1.081054 2.428882 4.757415 17 H 4.236981 2.725234 1.081585 3.716067 5.565035 18 H 3.455861 1.081585 2.725234 4.944001 6.015391 19 H 2.695624 1.081054 4.030562 5.614502 5.932923 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 S 5.809329 4.593011 0.000000 14 O 5.424511 4.611552 1.403668 0.000000 15 O 7.061229 5.585164 1.406169 2.648459 0.000000 16 H 5.932923 5.614502 3.601524 4.283709 4.030032 17 H 6.015391 4.944001 2.817481 3.948740 2.899848 18 H 5.565035 3.716067 2.817480 3.948734 2.899853 19 H 4.757415 2.428882 3.601529 4.283703 4.030046 16 17 18 19 16 H 0.000000 17 H 1.797046 0.000000 18 H 3.751284 2.121298 0.000000 19 H 5.111381 3.751284 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996606 0.6389159 0.6249049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5851478706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965595640855E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483078 0.000006396 -0.000700205 2 6 -0.000483080 -0.000006398 -0.000700207 3 6 -0.000225031 0.000009045 -0.000249761 4 6 0.000141511 -0.000011829 0.000340980 5 6 0.000141512 0.000011831 0.000340982 6 6 -0.000225029 -0.000009045 -0.000249761 7 6 -0.000702057 -0.000053798 -0.001115091 8 6 -0.000702061 0.000053796 -0.001115091 9 1 -0.000023005 0.000001285 -0.000030716 10 1 0.000040151 0.000002373 0.000062568 11 1 0.000040151 -0.000002373 0.000062568 12 1 -0.000023004 -0.000001285 -0.000030716 13 16 0.001122755 0.000000003 0.001986720 14 8 0.001336399 -0.000000002 0.001251495 15 8 0.000294299 0.000000003 0.000565473 16 1 -0.000062079 0.000007014 -0.000114929 17 1 -0.000063139 0.000014132 -0.000094690 18 1 -0.000063139 -0.000014132 -0.000094690 19 1 -0.000062078 -0.000007014 -0.000114930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986720 RMS 0.000503769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516354 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61809 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755251 0.744225 -0.767922 2 6 0 -0.755248 -0.744221 -0.767925 3 6 0 -1.879041 -1.416408 -0.093492 4 6 0 -2.886187 -0.729046 0.478347 5 6 0 -2.886191 0.729034 0.478349 6 6 0 -1.879048 1.416403 -0.093488 7 6 0 0.215945 1.474292 -1.343893 8 6 0 0.215951 -1.474282 -1.343901 9 1 0 -1.859015 -2.506542 -0.088450 10 1 0 -3.722964 -1.229260 0.964357 11 1 0 -3.722971 1.229243 0.964359 12 1 0 -1.859029 2.506537 -0.088444 13 16 0 1.941904 0.000000 0.575783 14 8 0 1.483803 0.000004 1.902632 15 8 0 3.136835 -0.000002 -0.165413 16 1 0 0.228556 -2.555110 -1.331198 17 1 0 1.044866 -1.058596 -1.900556 18 1 0 1.044864 1.058612 -1.900548 19 1 0 0.228546 2.555120 -1.331185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 S 3.103878 3.103876 4.129620 4.883796 4.883798 14 O 3.563578 3.563579 4.159261 4.653699 4.653699 15 O 4.008145 4.008141 5.212522 6.101043 6.101046 16 H 3.488662 2.136461 2.696391 4.038637 4.874599 17 H 2.788089 2.149906 3.455827 4.606621 4.930316 18 H 2.149906 2.788089 4.235610 4.930316 4.606621 19 H 2.136461 3.488662 4.663351 4.874599 4.038637 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948575 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 S 4.129625 2.972815 2.972812 4.601190 5.809716 14 O 4.159261 3.784298 3.784303 4.628349 5.431563 15 O 5.212530 3.477637 3.477629 5.589918 7.060049 16 H 4.663351 4.029442 1.080976 2.429967 4.758357 17 H 4.235610 2.722592 1.081555 3.716558 5.564985 18 H 3.455827 1.081555 2.722591 4.942320 6.014500 19 H 2.696391 1.080976 4.029442 5.614510 5.933420 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 S 5.809720 4.601198 0.000000 14 O 5.431563 4.628349 1.403704 0.000000 15 O 7.060055 5.589931 1.406140 2.647513 0.000000 16 H 5.933420 5.614510 3.619492 4.308353 4.042983 17 H 6.014500 4.942320 2.838583 3.972095 2.916792 18 H 5.564985 3.716558 2.838583 3.972089 2.916796 19 H 4.758357 2.429967 3.619497 4.308347 4.042996 16 17 18 19 16 H 0.000000 17 H 1.797243 0.000000 18 H 3.748266 2.117207 0.000000 19 H 5.110229 3.748266 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882037 0.6359134 0.6236549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2782552091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988198013522E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451602 0.000005787 -0.000651704 2 6 -0.000451603 -0.000005789 -0.000651704 3 6 -0.000212033 0.000010224 -0.000235652 4 6 0.000133631 -0.000011785 0.000307759 5 6 0.000133631 0.000011787 0.000307757 6 6 -0.000212030 -0.000010224 -0.000235650 7 6 -0.000650007 -0.000044147 -0.001019602 8 6 -0.000650011 0.000044144 -0.001019602 9 1 -0.000021812 0.000001427 -0.000028945 10 1 0.000038062 0.000002335 0.000056700 11 1 0.000038062 -0.000002335 0.000056699 12 1 -0.000021811 -0.000001427 -0.000028945 13 16 0.001025478 -0.000000012 0.001842784 14 8 0.001274045 0.000000004 0.001168938 15 8 0.000260690 0.000000010 0.000514891 16 1 -0.000057107 0.000005671 -0.000103077 17 1 -0.000059238 0.000011478 -0.000088784 18 1 -0.000059239 -0.000011478 -0.000088785 19 1 -0.000057106 -0.000005671 -0.000103077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842784 RMS 0.000467263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86239 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760671 0.744231 -0.775837 2 6 0 -0.760668 -0.744227 -0.775840 3 6 0 -1.881458 -1.416447 -0.096434 4 6 0 -2.884741 -0.729061 0.482108 5 6 0 -2.884745 0.729050 0.482110 6 6 0 -1.881466 1.416443 -0.096430 7 6 0 0.208108 1.473826 -1.356248 8 6 0 0.208113 -1.473816 -1.356256 9 1 0 -1.862068 -2.506591 -0.092672 10 1 0 -3.718626 -1.229240 0.973093 11 1 0 -3.718633 1.229223 0.973095 12 1 0 -1.862082 2.506587 -0.092665 13 16 0 1.946556 0.000000 0.584103 14 8 0 1.495466 0.000005 1.913403 15 8 0 3.139155 -0.000002 -0.160815 16 1 0 0.220402 -2.554599 -1.345839 17 1 0 1.036416 -1.056777 -1.912755 18 1 0 1.036414 1.056793 -1.912747 19 1 0 0.220392 2.554609 -1.345827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782473 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 S 3.119679 3.119677 4.138012 4.887061 4.887064 14 O 3.588320 3.588322 4.177247 4.665443 4.665443 15 O 4.017559 4.017554 5.216992 6.101819 6.101823 16 H 3.488508 2.136550 2.697076 4.039294 4.875007 17 H 2.786707 2.149366 3.455774 4.606326 4.929509 18 H 2.149366 2.786707 4.234369 4.929510 4.606327 19 H 2.136550 3.488508 4.663480 4.875007 4.039294 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 S 4.138017 2.993214 2.993211 4.609408 5.810046 14 O 4.177247 3.810520 3.810525 4.645471 5.438932 15 O 5.217000 3.491743 3.491735 5.594628 7.058748 16 H 4.663480 4.028458 1.080903 2.430930 4.759198 17 H 4.234369 2.720248 1.081526 3.716972 5.564915 18 H 3.455774 1.081526 2.720248 4.940808 6.013686 19 H 2.697076 1.080903 4.028458 5.614516 5.933866 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 S 5.810049 4.609417 0.000000 14 O 5.438932 4.645471 1.403753 0.000000 15 O 7.058753 5.594641 1.406127 2.646525 0.000000 16 H 5.933866 5.614516 3.637343 4.332949 4.055781 17 H 6.013686 4.940808 2.859971 3.995873 2.933867 18 H 5.564916 3.716972 2.859970 3.995867 2.933871 19 H 4.759198 2.430930 3.637348 4.332943 4.055794 16 17 18 19 16 H 0.000000 17 H 1.797427 0.000000 18 H 3.745586 2.113570 0.000000 19 H 5.109208 3.745586 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768761 0.6329175 0.6223835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9721339834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917037762E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421757 0.000005408 -0.000605341 2 6 -0.000421758 -0.000005410 -0.000605341 3 6 -0.000198798 0.000010958 -0.000220399 4 6 0.000124105 -0.000011521 0.000275626 5 6 0.000124107 0.000011523 0.000275629 6 6 -0.000198797 -0.000010958 -0.000220401 7 6 -0.000604717 -0.000036360 -0.000936525 8 6 -0.000604720 0.000036357 -0.000936525 9 1 -0.000020446 0.000001502 -0.000026869 10 1 0.000035716 0.000002272 0.000051069 11 1 0.000035716 -0.000002272 0.000051070 12 1 -0.000020446 -0.000001502 -0.000026869 13 16 0.000948178 0.000000012 0.001719968 14 8 0.001212279 -0.000000004 0.001093223 15 8 0.000228841 -0.000000004 0.000464933 16 1 -0.000052882 0.000004609 -0.000093112 17 1 -0.000055869 0.000009326 -0.000083512 18 1 -0.000055868 -0.000009326 -0.000083511 19 1 -0.000052883 -0.000004609 -0.000093113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719968 RMS 0.000434889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10670 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766109 0.744235 -0.783737 2 6 0 -0.766106 -0.744232 -0.783740 3 6 0 -1.883882 -1.416480 -0.099389 4 6 0 -2.883322 -0.729075 0.485729 5 6 0 -2.883326 0.729064 0.485731 6 6 0 -1.883890 1.416475 -0.099385 7 6 0 0.200256 1.473422 -1.368479 8 6 0 0.200261 -1.473412 -1.368487 9 1 0 -1.865126 -2.506633 -0.096865 10 1 0 -3.714324 -1.229222 0.981599 11 1 0 -3.714331 1.229205 0.981602 12 1 0 -1.865140 2.506628 -0.096859 13 16 0 1.951206 0.000000 0.592464 14 8 0 1.507382 0.000004 1.924265 15 8 0 3.141342 -0.000002 -0.156373 16 1 0 0.212262 -2.554148 -1.360106 17 1 0 1.027839 -1.055159 -1.925101 18 1 0 1.027837 1.055174 -1.925093 19 1 0 0.212252 2.554158 -1.360094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 S 3.135542 3.135539 4.146441 4.890358 4.890360 14 O 3.613297 3.613299 4.195506 4.677523 4.677523 15 O 4.026866 4.026862 5.221353 6.102492 6.102496 16 H 3.488372 2.136633 2.697688 4.039881 4.875373 17 H 2.785459 2.148865 3.455705 4.606041 4.928770 18 H 2.148865 2.785459 4.233247 4.928770 4.606041 19 H 2.136633 3.488372 4.663595 4.875373 4.039881 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 S 4.146446 3.013652 3.013649 4.617659 5.810391 14 O 4.195506 3.836886 3.836891 4.662832 5.446634 15 O 5.221361 3.505733 3.505725 5.599237 7.057345 16 H 4.663595 4.027597 1.080835 2.431785 4.759947 17 H 4.233247 2.718169 1.081499 3.717321 5.564828 18 H 3.455705 1.081499 2.718169 4.939446 6.012937 19 H 2.697688 1.080835 4.027597 5.614521 5.934264 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 S 5.810394 4.617667 0.000000 14 O 5.446635 4.662832 1.403807 0.000000 15 O 7.057350 5.599250 1.406123 2.645540 0.000000 16 H 5.934264 5.614521 3.655151 4.357536 4.068432 17 H 6.012937 4.939446 2.881684 4.020068 2.951042 18 H 5.564828 3.717321 2.881683 4.020063 2.951046 19 H 4.759947 2.431785 3.655156 4.357531 4.068445 16 17 18 19 16 H 0.000000 17 H 1.797597 0.000000 18 H 3.743205 2.110333 0.000000 19 H 5.108306 3.743205 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656828 0.6299254 0.6210881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6668178043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868268791E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393929 0.000005188 -0.000561886 2 6 -0.000393932 -0.000005189 -0.000561888 3 6 -0.000185792 0.000011328 -0.000205047 4 6 0.000113646 -0.000011061 0.000245362 5 6 0.000113644 0.000011063 0.000245356 6 6 -0.000185788 -0.000011328 -0.000205042 7 6 -0.000565143 -0.000030146 -0.000863974 8 6 -0.000565145 0.000030144 -0.000863972 9 1 -0.000019015 0.000001517 -0.000024687 10 1 0.000033242 0.000002188 0.000045806 11 1 0.000033242 -0.000002188 0.000045804 12 1 -0.000019014 -0.000001517 -0.000024687 13 16 0.000886105 -0.000000025 0.001614053 14 8 0.001153041 0.000000011 0.001024349 15 8 0.000199255 0.000000017 0.000417366 16 1 -0.000049259 0.000003771 -0.000084673 17 1 -0.000052950 0.000007582 -0.000078783 18 1 -0.000052952 -0.000007583 -0.000078786 19 1 -0.000049257 -0.000003772 -0.000084671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614053 RMS 0.000406179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35101 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771555 0.744238 -0.791598 2 6 0 -0.771551 -0.744234 -0.791601 3 6 0 -1.886305 -1.416506 -0.102334 4 6 0 -2.881948 -0.729087 0.489187 5 6 0 -2.881953 0.729076 0.489188 6 6 0 -1.886312 1.416501 -0.102330 7 6 0 0.192381 1.473073 -1.380602 8 6 0 0.192386 -1.473063 -1.380610 9 1 0 -1.868163 -2.506666 -0.100981 10 1 0 -3.710096 -1.229206 0.989829 11 1 0 -3.710103 1.229189 0.989831 12 1 0 -1.868176 2.506661 -0.100975 13 16 0 1.955884 0.000000 0.600885 14 8 0 1.519523 0.000005 1.935207 15 8 0 3.143387 -0.000002 -0.152117 16 1 0 0.204117 -2.553751 -1.374055 17 1 0 1.019125 -1.053717 -1.937600 18 1 0 1.019122 1.053733 -1.937592 19 1 0 0.204107 2.553761 -1.374042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 S 3.151478 3.151476 4.154926 4.893737 4.893740 14 O 3.638459 3.638460 4.213993 4.689936 4.689936 15 O 4.036038 4.036033 5.225587 6.103074 6.103077 16 H 3.488254 2.136710 2.698233 4.040404 4.875700 17 H 2.784331 2.148398 3.455624 4.605763 4.928089 18 H 2.148398 2.784331 4.232229 4.928089 4.605763 19 H 2.136710 3.488254 4.663698 4.875700 4.040404 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 S 4.154931 3.034168 3.034165 4.625940 5.810813 14 O 4.213992 3.863395 3.863400 4.680371 5.454687 15 O 5.225594 3.519597 3.519590 5.603714 7.055864 16 H 4.663698 4.026846 1.080772 2.432545 4.760612 17 H 4.232229 2.716325 1.081474 3.717614 5.564725 18 H 3.455624 1.081474 2.716325 4.938218 6.012247 19 H 2.698233 1.080772 4.026846 5.614526 5.934619 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 S 5.810817 4.625948 0.000000 14 O 5.454688 4.680371 1.403861 0.000000 15 O 7.055869 5.603726 1.406121 2.644590 0.000000 16 H 5.934619 5.614526 3.672971 4.382142 4.080940 17 H 6.012247 4.938218 2.903746 4.044671 2.968292 18 H 5.564725 3.717614 2.903746 4.044665 2.968296 19 H 4.760612 2.432545 3.672976 4.382136 4.080952 16 17 18 19 16 H 0.000000 17 H 1.797754 0.000000 18 H 3.741089 2.107451 0.000000 19 H 5.107511 3.741089 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546299 0.6269349 0.6197664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3623471094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689142297E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368351 0.000005076 -0.000521871 2 6 -0.000368350 -0.000005078 -0.000521867 3 6 -0.000173398 0.000011413 -0.000190295 4 6 0.000102845 -0.000010479 0.000217445 5 6 0.000102848 0.000010480 0.000217452 6 6 -0.000173397 -0.000011412 -0.000190298 7 6 -0.000530417 -0.000025221 -0.000800375 8 6 -0.000530422 0.000025218 -0.000800378 9 1 -0.000017594 0.000001488 -0.000022539 10 1 0.000030756 0.000002091 0.000040991 11 1 0.000030757 -0.000002091 0.000040993 12 1 -0.000017594 -0.000001488 -0.000022538 13 16 0.000835467 -0.000000005 0.001521728 14 8 0.001097702 -0.000000001 0.000962061 15 8 0.000172229 0.000000009 0.000373456 16 1 -0.000046123 0.000003107 -0.000077466 17 1 -0.000050418 0.000006170 -0.000074517 18 1 -0.000050416 -0.000006170 -0.000074515 19 1 -0.000046124 -0.000003106 -0.000077467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521728 RMS 0.000380738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59531 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776999 0.744239 -0.799400 2 6 0 -0.776996 -0.744236 -0.799403 3 6 0 -1.888720 -1.416526 -0.105254 4 6 0 -2.880639 -0.729098 0.492465 5 6 0 -2.880643 0.729086 0.492467 6 6 0 -1.888728 1.416522 -0.105250 7 6 0 0.184476 1.472771 -1.392628 8 6 0 0.184481 -1.472761 -1.392636 9 1 0 -1.871161 -2.506691 -0.104990 10 1 0 -3.705971 -1.229191 0.997750 11 1 0 -3.705978 1.229174 0.997752 12 1 0 -1.871174 2.506687 -0.104983 13 16 0 1.960609 0.000000 0.609375 14 8 0 1.531871 0.000005 1.946220 15 8 0 3.145286 -0.000002 -0.148064 16 1 0 0.195956 -2.553401 -1.387726 17 1 0 1.010268 -1.052434 -1.950252 18 1 0 1.010266 1.052449 -1.950243 19 1 0 0.195946 2.553411 -1.387713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 S 3.167497 3.167495 4.163481 4.897237 4.897239 14 O 3.663768 3.663770 4.232677 4.702684 4.702684 15 O 4.045053 4.045049 5.229683 6.103574 6.103578 16 H 3.488151 2.136783 2.698721 4.040870 4.875993 17 H 2.783310 2.147965 3.455534 4.605493 4.927461 18 H 2.147965 2.783310 4.231305 4.927461 4.605493 19 H 2.136782 3.488151 4.663790 4.875993 4.040870 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 S 4.163486 3.054786 3.054784 4.634250 5.811357 14 O 4.232676 3.890042 3.890046 4.698044 5.463105 15 O 5.229690 3.533326 3.533319 5.608037 7.054326 16 H 4.663790 4.026191 1.080712 2.433221 4.761204 17 H 4.231305 2.714689 1.081450 3.717861 5.564608 18 H 3.455534 1.081450 2.714689 4.937111 6.011608 19 H 2.698720 1.080712 4.026191 5.614530 5.934936 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 S 5.811361 4.634259 0.000000 14 O 5.463105 4.698044 1.403913 0.000000 15 O 7.054331 5.608049 1.406120 2.643697 0.000000 16 H 5.934936 5.614530 3.690836 4.406784 4.093306 17 H 6.011608 4.937111 2.926167 4.069667 2.985598 18 H 5.564608 3.717861 2.926166 4.069661 2.985601 19 H 4.761204 2.433221 3.690841 4.406778 4.093318 16 17 18 19 16 H 0.000000 17 H 1.797900 0.000000 18 H 3.739209 2.104883 0.000000 19 H 5.106812 3.739209 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437244 0.6239444 0.6184162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0587788509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394037190E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345098 0.000005051 -0.000485500 2 6 -0.000345105 -0.000005052 -0.000485511 3 6 -0.000161965 0.000011294 -0.000176722 4 6 0.000092244 -0.000009826 0.000192239 5 6 0.000092239 0.000009827 0.000192229 6 6 -0.000161957 -0.000011295 -0.000176710 7 6 -0.000499858 -0.000021333 -0.000744458 8 6 -0.000499858 0.000021332 -0.000744453 9 1 -0.000016241 0.000001432 -0.000020517 10 1 0.000028343 0.000001985 0.000036661 11 1 0.000028341 -0.000001985 0.000036657 12 1 -0.000016241 -0.000001432 -0.000020517 13 16 0.000793266 -0.000000021 0.001440373 14 8 0.001047103 0.000000013 0.000906016 15 8 0.000147940 0.000000010 0.000333993 16 1 -0.000043383 0.000002580 -0.000071266 17 1 -0.000048192 0.000005026 -0.000070622 18 1 -0.000048195 -0.000005026 -0.000070627 19 1 -0.000043380 -0.000002581 -0.000071263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440373 RMS 0.000358211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83962 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782439 0.744239 -0.807132 2 6 0 -0.782435 -0.744235 -0.807135 3 6 0 -1.891126 -1.416542 -0.108142 4 6 0 -2.879404 -0.729107 0.495556 5 6 0 -2.879408 0.729096 0.495558 6 6 0 -1.891134 1.416537 -0.108138 7 6 0 0.176540 1.472511 -1.404563 8 6 0 0.176545 -1.472501 -1.404571 9 1 0 -1.874111 -2.506710 -0.108874 10 1 0 -3.701968 -1.229177 1.005347 11 1 0 -3.701976 1.229160 1.005349 12 1 0 -1.874124 2.506706 -0.108867 13 16 0 1.965394 0.000000 0.617939 14 8 0 1.544416 0.000005 1.957297 15 8 0 3.147037 -0.000002 -0.144218 16 1 0 0.187773 -2.553094 -1.401148 17 1 0 1.001271 -1.051289 -1.963046 18 1 0 1.001269 1.051305 -1.963038 19 1 0 0.187764 2.553104 -1.401135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 S 3.183599 3.183596 4.172113 4.900881 4.900883 14 O 3.689201 3.689202 4.251540 4.715768 4.715768 15 O 4.053903 4.053899 5.233638 6.104006 6.104009 16 H 3.488061 2.136850 2.699155 4.041286 4.876255 17 H 2.782387 2.147562 3.455436 4.605232 4.926882 18 H 2.147562 2.782387 4.230467 4.926882 4.605232 19 H 2.136850 3.488061 4.663872 4.876255 4.041286 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 S 4.172118 3.075516 3.075513 4.642590 5.812052 14 O 4.251539 3.916817 3.916822 4.715825 5.471896 15 O 5.233646 3.546916 3.546909 5.612197 7.052747 16 H 4.663872 4.025622 1.080657 2.433822 4.761729 17 H 4.230467 2.713237 1.081428 3.718067 5.564482 18 H 3.455436 1.081428 2.713237 4.936113 6.011019 19 H 2.699155 1.080657 4.025622 5.614533 5.935218 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 S 5.812056 4.642599 0.000000 14 O 5.471897 4.715825 1.403959 0.000000 15 O 7.052752 5.612209 1.406116 2.642869 0.000000 16 H 5.935218 5.614533 3.708764 4.431472 4.105532 17 H 6.011019 4.936113 2.948936 4.095035 3.002940 18 H 5.564482 3.718067 2.948936 4.095029 3.002944 19 H 4.761729 2.433822 3.708769 4.431465 4.105543 16 17 18 19 16 H 0.000000 17 H 1.798034 0.000000 18 H 3.737538 2.102595 0.000000 19 H 5.106198 3.737538 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329743 0.6209531 0.6170359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7561899757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996067190E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324236 0.000005056 -0.000452896 2 6 -0.000324224 -0.000005057 -0.000452874 3 6 -0.000151573 0.000011035 -0.000164438 4 6 0.000082140 -0.000009143 0.000169737 5 6 0.000082154 0.000009143 0.000169761 6 6 -0.000151581 -0.000011035 -0.000164458 7 6 -0.000472826 -0.000018269 -0.000695130 8 6 -0.000472835 0.000018265 -0.000695140 9 1 -0.000015003 0.000001358 -0.000018697 10 1 0.000026066 0.000001880 0.000032820 11 1 0.000026070 -0.000001879 0.000032828 12 1 -0.000015002 -0.000001358 -0.000018696 13 16 0.000757377 0.000000006 0.001368171 14 8 0.001001533 -0.000000006 0.000855673 15 8 0.000126372 0.000000003 0.000299257 16 1 -0.000040972 0.000002157 -0.000065891 17 1 -0.000046244 0.000004094 -0.000067071 18 1 -0.000046238 -0.000004094 -0.000067060 19 1 -0.000040978 -0.000002157 -0.000065899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368171 RMS 0.000338278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08393 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787871 0.744237 -0.814788 2 6 0 -0.787868 -0.744234 -0.814791 3 6 0 -1.893523 -1.416553 -0.110995 4 6 0 -2.878251 -0.729115 0.498460 5 6 0 -2.878255 0.729104 0.498461 6 6 0 -1.893531 1.416548 -0.110991 7 6 0 0.168574 1.472288 -1.416408 8 6 0 0.168579 -1.472278 -1.416416 9 1 0 -1.877009 -2.506724 -0.112629 10 1 0 -3.698100 -1.229164 1.012616 11 1 0 -3.698107 1.229147 1.012618 12 1 0 -1.877023 2.506719 -0.112623 13 16 0 1.970243 0.000000 0.626573 14 8 0 1.557149 0.000005 1.968428 15 8 0 3.148644 -0.000002 -0.140575 16 1 0 0.179569 -2.552824 -1.414340 17 1 0 0.992138 -1.050270 -1.975970 18 1 0 0.992136 1.050285 -1.975962 19 1 0 0.179559 2.552834 -1.414327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 S 3.199782 3.199779 4.180827 4.904682 4.904685 14 O 3.714740 3.714741 4.270571 4.729185 4.729185 15 O 4.062586 4.062582 5.237455 6.104378 6.104381 16 H 3.487982 2.136912 2.699543 4.041655 4.876489 17 H 2.781551 2.147187 3.455335 4.604981 4.926350 18 H 2.147187 2.781551 4.229707 4.926350 4.604981 19 H 2.136912 3.487982 4.663944 4.876489 4.041655 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 S 4.180832 3.096355 3.096352 4.650960 5.812915 14 O 4.270570 3.943712 3.943717 4.733701 5.481065 15 O 5.237463 3.560365 3.560358 5.616193 7.051141 16 H 4.663945 4.025128 1.080604 2.434356 4.762196 17 H 4.229707 2.711948 1.081407 3.718239 5.564349 18 H 3.455335 1.081407 2.711948 4.935212 6.010474 19 H 2.699543 1.080604 4.025128 5.614536 5.935470 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 S 5.812918 4.650968 0.000000 14 O 5.481066 4.733701 1.404001 0.000000 15 O 7.051146 5.616205 1.406110 2.642110 0.000000 16 H 5.935470 5.614536 3.726761 4.456207 4.117619 17 H 6.010474 4.935212 2.972034 4.120751 3.020307 18 H 5.564349 3.718239 2.972033 4.120744 3.020310 19 H 4.762195 2.434356 3.726767 4.456201 4.117631 16 17 18 19 16 H 0.000000 17 H 1.798157 0.000000 18 H 3.736052 2.100555 0.000000 19 H 5.105659 3.736052 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223872 0.6179606 0.6156243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4546720257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507061782E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305627 0.000005096 -0.000423831 2 6 -0.000305644 -0.000005098 -0.000423858 3 6 -0.000142346 0.000010704 -0.000153659 4 6 0.000072829 -0.000008473 0.000149990 5 6 0.000072813 0.000008477 0.000149961 6 6 -0.000142330 -0.000010704 -0.000153629 7 6 -0.000448859 -0.000015855 -0.000651547 8 6 -0.000448855 0.000015854 -0.000651533 9 1 -0.000013893 0.000001279 -0.000017089 10 1 0.000023974 0.000001771 0.000029463 11 1 0.000023969 -0.000001771 0.000029452 12 1 -0.000013893 -0.000001279 -0.000017089 13 16 0.000726206 -0.000000031 0.001303655 14 8 0.000960935 0.000000018 0.000810511 15 8 0.000107425 0.000000015 0.000269207 16 1 -0.000038845 0.000001817 -0.000061223 17 1 -0.000044506 0.000003336 -0.000063777 18 1 -0.000044517 -0.000003336 -0.000063794 19 1 -0.000038836 -0.000001818 -0.000061210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303655 RMS 0.000320637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32823 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793295 0.744234 -0.822367 2 6 0 -0.793292 -0.744231 -0.822370 3 6 0 -1.895913 -1.416560 -0.113814 4 6 0 -2.877183 -0.729123 0.501179 5 6 0 -2.877187 0.729111 0.501181 6 6 0 -1.895921 1.416555 -0.113810 7 6 0 0.160580 1.472096 -1.428163 8 6 0 0.160585 -1.472086 -1.428171 9 1 0 -1.879857 -2.506732 -0.116260 10 1 0 -3.694369 -1.229152 1.019565 11 1 0 -3.694377 1.229135 1.019567 12 1 0 -1.879870 2.506727 -0.116253 13 16 0 1.975157 -0.000001 0.635274 14 8 0 1.570067 0.000005 1.979604 15 8 0 3.150113 -0.000002 -0.137124 16 1 0 0.171344 -2.552588 -1.427317 17 1 0 0.982878 -1.049360 -1.989005 18 1 0 0.982876 1.049376 -1.988997 19 1 0 0.171335 2.552597 -1.427304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 S 3.216042 3.216040 4.189625 4.908645 4.908648 14 O 3.740374 3.740376 4.289764 4.742932 4.742932 15 O 4.071106 4.071103 5.241141 6.104698 6.104701 16 H 3.487912 2.136969 2.699890 4.041985 4.876699 17 H 2.780794 2.146840 3.455231 4.604741 4.925859 18 H 2.146840 2.780794 4.229016 4.925859 4.604741 19 H 2.136969 3.487912 4.664009 4.876699 4.041985 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923321 4.659993 2.637234 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 S 4.189630 3.117295 3.117292 4.659360 5.813950 14 O 4.289763 3.970715 3.970721 4.751669 5.490610 15 O 5.241148 3.573676 3.573669 5.620029 7.049516 16 H 4.664009 4.024698 1.080556 2.434831 4.762610 17 H 4.229016 2.710804 1.081387 3.718381 5.564213 18 H 3.455231 1.081387 2.710804 4.934398 6.009972 19 H 2.699890 1.080556 4.024698 5.614538 5.935694 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 S 5.813954 4.659368 0.000000 14 O 5.490611 4.751668 1.404038 0.000000 15 O 7.049521 5.620040 1.406101 2.641417 0.000000 16 H 5.935694 5.614538 3.744826 4.480990 4.129571 17 H 6.009972 4.934398 2.995431 4.146784 3.037683 18 H 5.564213 3.718381 2.995432 4.146778 3.037687 19 H 4.762610 2.434831 3.744831 4.480983 4.129581 16 17 18 19 16 H 0.000000 17 H 1.798270 0.000000 18 H 3.734730 2.098735 0.000000 19 H 5.105185 3.734730 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119701 0.6149673 0.6141809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1543273999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110937550576E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289159 0.000005131 -0.000398150 2 6 -0.000289140 -0.000005132 -0.000398118 3 6 -0.000134229 0.000010324 -0.000144223 4 6 0.000064382 -0.000007863 0.000132701 5 6 0.000064401 0.000007861 0.000132736 6 6 -0.000134241 -0.000010323 -0.000144255 7 6 -0.000427514 -0.000013963 -0.000612905 8 6 -0.000427525 0.000013960 -0.000612922 9 1 -0.000012920 0.000001202 -0.000015699 10 1 0.000022081 0.000001673 0.000026522 11 1 0.000022086 -0.000001673 0.000026534 12 1 -0.000012920 -0.000001202 -0.000015699 13 16 0.000698657 0.000000011 0.001245735 14 8 0.000924960 -0.000000011 0.000769946 15 8 0.000090886 0.000000003 0.000243541 16 1 -0.000036933 0.000001544 -0.000057111 17 1 -0.000042972 0.000002720 -0.000060763 18 1 -0.000042958 -0.000002720 -0.000060742 19 1 -0.000036943 -0.000001543 -0.000057126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245735 RMS 0.000305003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509789 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57254 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798713 0.744230 -0.829869 2 6 0 -0.798709 -0.744227 -0.829872 3 6 0 -1.898298 -1.416564 -0.116603 4 6 0 -2.876200 -0.729129 0.503723 5 6 0 -2.876204 0.729118 0.503725 6 6 0 -1.898306 1.416559 -0.116599 7 6 0 0.152562 1.471930 -1.439826 8 6 0 0.152567 -1.471921 -1.439835 9 1 0 -1.882659 -2.506736 -0.119777 10 1 0 -3.690776 -1.229141 1.026207 11 1 0 -3.690783 1.229124 1.026210 12 1 0 -1.882673 2.506731 -0.119771 13 16 0 1.980132 0.000000 0.644033 14 8 0 1.583167 0.000005 1.990818 15 8 0 3.151451 -0.000002 -0.133850 16 1 0 0.163105 -2.552379 -1.440089 17 1 0 0.973502 -1.048547 -2.002132 18 1 0 0.973501 1.048563 -2.002124 19 1 0 0.163095 2.552389 -1.440077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 S 3.232375 3.232372 4.198505 4.912767 4.912770 14 O 3.766099 3.766100 4.309117 4.757000 4.757000 15 O 4.079475 4.079471 5.244703 6.104974 6.104977 16 H 3.487850 2.137023 2.700199 4.042279 4.876887 17 H 2.780107 2.146518 3.455126 4.604514 4.925409 18 H 2.146518 2.780107 4.228388 4.925409 4.604514 19 H 2.137022 3.487850 4.664066 4.876887 4.042279 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 S 4.198510 3.138322 3.138320 4.667792 5.815156 14 O 4.309117 3.997815 3.997820 4.769729 5.500523 15 O 5.244710 3.586850 3.586844 5.623716 7.047878 16 H 4.664066 4.024324 1.080510 2.435253 4.762979 17 H 4.228388 2.709786 1.081369 3.718499 5.564076 18 H 3.455126 1.081369 2.709786 4.933662 6.009509 19 H 2.700199 1.080510 4.024324 5.614539 5.935895 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 S 5.815160 4.667801 0.000000 14 O 5.500523 4.769729 1.404070 0.000000 15 O 7.047883 5.623728 1.406090 2.640782 0.000000 16 H 5.935895 5.614539 3.762950 4.505815 4.141389 17 H 6.009509 4.933662 3.019097 4.173105 3.055059 18 H 5.564076 3.718499 3.019095 4.173099 3.055062 19 H 4.762979 2.435253 3.762955 4.505809 4.141401 16 17 18 19 16 H 0.000000 17 H 1.798373 0.000000 18 H 3.733552 2.097110 0.000000 19 H 5.104768 3.733552 1.798373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017289 0.6127053 0.6119736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8552651344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296775879E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274579 0.000005166 -0.000375419 2 6 -0.000274600 -0.000005168 -0.000375453 3 6 -0.000127180 0.000009939 -0.000136161 4 6 0.000056908 -0.000007289 0.000117776 5 6 0.000056889 0.000007293 0.000117739 6 6 -0.000127163 -0.000009941 -0.000136123 7 6 -0.000408429 -0.000012469 -0.000578581 8 6 -0.000408424 0.000012469 -0.000578565 9 1 -0.000012075 0.000001131 -0.000014507 10 1 0.000020399 0.000001579 0.000023999 11 1 0.000020395 -0.000001579 0.000023988 12 1 -0.000012074 -0.000001131 -0.000014505 13 16 0.000673934 -0.000000026 0.001193515 14 8 0.000893094 0.000000019 0.000733422 15 8 0.000076509 0.000000009 0.000221786 16 1 -0.000035241 0.000001322 -0.000053530 17 1 -0.000041560 0.000002221 -0.000057924 18 1 -0.000041574 -0.000002221 -0.000057947 19 1 -0.000035229 -0.000001323 -0.000053512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193515 RMS 0.000291109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81684 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804125 0.744225 -0.837299 2 6 0 -0.804122 -0.744222 -0.837302 3 6 0 -1.900682 -1.416565 -0.119367 4 6 0 -2.875299 -0.729134 0.506101 5 6 0 -2.875303 0.729123 0.506103 6 6 0 -1.900689 1.416560 -0.119363 7 6 0 0.144523 1.471788 -1.451398 8 6 0 0.144528 -1.471778 -1.451406 9 1 0 -1.885423 -2.506736 -0.123195 10 1 0 -3.687312 -1.229131 1.032563 11 1 0 -3.687319 1.229114 1.032565 12 1 0 -1.885435 2.506732 -0.123188 13 16 0 1.985165 -0.000001 0.652843 14 8 0 1.596445 0.000005 2.002062 15 8 0 3.152667 -0.000002 -0.130735 16 1 0 0.154854 -2.552195 -1.452667 17 1 0 0.964023 -1.047820 -2.015329 18 1 0 0.964021 1.047835 -2.015322 19 1 0 0.154845 2.552205 -1.452654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 S 3.248774 3.248772 4.207466 4.917040 4.917043 14 O 3.791908 3.791910 4.328629 4.771377 4.771377 15 O 4.087702 4.087698 5.248154 6.105208 6.105212 16 H 3.487794 2.137072 2.700477 4.042543 4.877056 17 H 2.779483 2.146219 3.455023 4.604299 4.924995 18 H 2.146219 2.779483 4.227817 4.924995 4.604299 19 H 2.137072 3.487794 4.664116 4.877056 4.042543 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 S 4.207471 3.159423 3.159420 4.676260 5.816524 14 O 4.328628 4.024998 4.025003 4.787888 5.510789 15 O 5.248160 3.599895 3.599889 5.627266 7.046228 16 H 4.664116 4.023997 1.080467 2.435629 4.763308 17 H 4.227817 2.708878 1.081352 3.718595 5.563941 18 H 3.455023 1.081352 2.708878 4.932996 6.009083 19 H 2.700477 1.080467 4.023997 5.614538 5.936074 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 S 5.816528 4.676268 0.000000 14 O 5.510789 4.787886 1.404100 0.000000 15 O 7.046233 5.627277 1.406077 2.640198 0.000000 16 H 5.936074 5.614538 3.781125 4.530680 4.153081 17 H 6.009083 4.932996 3.042991 4.199681 3.072423 18 H 5.563941 3.718595 3.042992 4.199676 3.072426 19 H 4.763308 2.435629 3.781130 4.530673 4.153091 16 17 18 19 16 H 0.000000 17 H 1.798469 0.000000 18 H 3.732499 2.095655 0.000000 19 H 5.104400 3.732499 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916682 0.6111977 0.6089804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5575937929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592728630E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261705 0.000005189 -0.000355395 2 6 -0.000261685 -0.000005189 -0.000355361 3 6 -0.000121048 0.000009570 -0.000129141 4 6 0.000050325 -0.000006806 0.000104783 5 6 0.000050343 0.000006803 0.000104819 6 6 -0.000121054 -0.000009568 -0.000129166 7 6 -0.000391263 -0.000011298 -0.000547919 8 6 -0.000391275 0.000011294 -0.000547938 9 1 -0.000011347 0.000001067 -0.000013497 10 1 0.000018906 0.000001496 0.000021794 11 1 0.000018911 -0.000001497 0.000021805 12 1 -0.000011348 -0.000001067 -0.000013498 13 16 0.000651458 0.000000009 0.001146226 14 8 0.000864776 -0.000000012 0.000700355 15 8 0.000063978 0.000000006 0.000203448 16 1 -0.000033691 0.000001145 -0.000050330 17 1 -0.000040296 0.000001817 -0.000055329 18 1 -0.000040282 -0.000001817 -0.000055307 19 1 -0.000033702 -0.000001144 -0.000050348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146226 RMS 0.000278704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06115 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809534 0.744219 -0.844660 2 6 0 -0.809531 -0.744216 -0.844663 3 6 0 -1.903067 -1.416563 -0.122112 4 6 0 -2.874476 -0.729139 0.508325 5 6 0 -2.874480 0.729128 0.508327 6 6 0 -1.903075 1.416559 -0.122109 7 6 0 0.136469 1.471664 -1.462877 8 6 0 0.136474 -1.471654 -1.462886 9 1 0 -1.888153 -2.506734 -0.126527 10 1 0 -3.683971 -1.229121 1.038652 11 1 0 -3.683978 1.229105 1.038655 12 1 0 -1.888167 2.506729 -0.126521 13 16 0 1.990249 -0.000001 0.661696 14 8 0 1.609897 0.000005 2.013327 15 8 0 3.153768 -0.000001 -0.127760 16 1 0 0.146598 -2.552032 -1.465058 17 1 0 0.954452 -1.047166 -2.028578 18 1 0 0.954450 1.047182 -2.028570 19 1 0 0.146588 2.552042 -1.465046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 S 3.265235 3.265233 4.216506 4.921455 4.921457 14 O 3.817800 3.817801 4.348297 4.786051 4.786051 15 O 4.095799 4.095796 5.251501 6.105405 6.105408 16 H 3.487743 2.137117 2.700726 4.042779 4.877209 17 H 2.778915 2.145942 3.454921 4.604097 4.924614 18 H 2.145942 2.778915 4.227295 4.924614 4.604097 19 H 2.137117 3.487743 4.664159 4.877209 4.042779 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 S 4.216511 3.180583 3.180581 4.684764 5.818042 14 O 4.348297 4.052255 4.052260 4.806149 5.521393 15 O 5.251508 3.612815 3.612809 5.630691 7.044568 16 H 4.664159 4.023709 1.080427 2.435966 4.763603 17 H 4.227295 2.708066 1.081336 3.718674 5.563810 18 H 3.454921 1.081335 2.708066 4.932390 6.008690 19 H 2.700726 1.080427 4.023709 5.614535 5.936235 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 S 5.818045 4.684772 0.000000 14 O 5.521394 4.806149 1.404127 0.000000 15 O 7.044572 5.630702 1.406065 2.639657 0.000000 16 H 5.936235 5.614536 3.799342 4.555579 4.164649 17 H 6.008690 4.932390 3.067085 4.226485 3.089766 18 H 5.563810 3.718674 3.067083 4.226478 3.089768 19 H 4.763603 2.435965 3.799347 4.555573 4.164659 16 17 18 19 16 H 0.000000 17 H 1.798556 0.000000 18 H 3.731556 2.094348 0.000000 19 H 5.104073 3.731556 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817910 0.6096586 0.6059888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2614194370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832210922E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250251 0.000005187 -0.000337566 2 6 -0.000250276 -0.000005189 -0.000337604 3 6 -0.000115722 0.000009215 -0.000123163 4 6 0.000044636 -0.000006363 0.000093610 5 6 0.000044625 0.000006366 0.000093587 6 6 -0.000115713 -0.000009217 -0.000123137 7 6 -0.000375715 -0.000010369 -0.000520431 8 6 -0.000375708 0.000010370 -0.000520413 9 1 -0.000010725 0.000001013 -0.000012643 10 1 0.000017606 0.000001420 0.000019902 11 1 0.000017602 -0.000001420 0.000019892 12 1 -0.000010724 -0.000001013 -0.000012641 13 16 0.000630757 -0.000000026 0.001103166 14 8 0.000839414 0.000000015 0.000670223 15 8 0.000053018 0.000000013 0.000187988 16 1 -0.000032309 0.000001000 -0.000047520 17 1 -0.000039103 0.000001487 -0.000052862 18 1 -0.000039117 -0.000001487 -0.000052885 19 1 -0.000032297 -0.000001001 -0.000047503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103166 RMS 0.000267554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30546 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814942 0.744212 -0.851960 2 6 0 -0.814939 -0.744209 -0.851963 3 6 0 -1.905457 -1.416560 -0.124845 4 6 0 -2.873724 -0.729143 0.510407 5 6 0 -2.873728 0.729132 0.510409 6 6 0 -1.905464 1.416555 -0.124841 7 6 0 0.128402 1.471556 -1.474264 8 6 0 0.128407 -1.471546 -1.474272 9 1 0 -1.890860 -2.506729 -0.129791 10 1 0 -3.680742 -1.229113 1.044498 11 1 0 -3.680749 1.229096 1.044501 12 1 0 -1.890872 2.506724 -0.129783 13 16 0 1.995378 -0.000001 0.670587 14 8 0 1.623520 0.000005 2.024606 15 8 0 3.154761 -0.000001 -0.124910 16 1 0 0.138339 -2.551886 -1.477274 17 1 0 0.944802 -1.046577 -2.041858 18 1 0 0.944799 1.046592 -2.041851 19 1 0 0.138330 2.551895 -1.477261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 S 3.281753 3.281751 4.225620 4.925999 4.926001 14 O 3.843771 3.843773 4.368121 4.801007 4.801006 15 O 4.103779 4.103775 5.254755 6.105564 6.105566 16 H 3.487696 2.137159 2.700950 4.042993 4.877346 17 H 2.778395 2.145685 3.454823 4.603907 4.924264 18 H 2.145685 2.778395 4.226818 4.924264 4.603907 19 H 2.137159 3.487696 4.664197 4.877346 4.042993 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 S 4.225625 3.201791 3.201788 4.693307 5.819696 14 O 4.368119 4.079575 4.079581 4.824521 5.532317 15 O 5.254761 3.625615 3.625609 5.634003 7.042892 16 H 4.664197 4.023455 1.080389 2.436267 4.763869 17 H 4.226818 2.707335 1.081320 3.718739 5.563683 18 H 3.454823 1.081320 2.707335 4.931838 6.008329 19 H 2.700950 1.080389 4.023455 5.614532 5.936379 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 S 5.819700 4.693315 0.000000 14 O 5.532317 4.824519 1.404154 0.000000 15 O 7.042896 5.634013 1.406052 2.639151 0.000000 16 H 5.936380 5.614532 3.817592 4.580510 4.176099 17 H 6.008328 4.931838 3.091341 4.253484 3.107078 18 H 5.563683 3.718739 3.091341 4.253479 3.107081 19 H 4.763869 2.436267 3.817597 4.580502 4.176108 16 17 18 19 16 H 0.000000 17 H 1.798636 0.000000 18 H 3.730706 2.093169 0.000000 19 H 5.103781 3.730706 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720993 0.6080887 0.6029998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668434729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116020921703E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240041 0.000005180 -0.000321718 2 6 -0.000240018 -0.000005179 -0.000321684 3 6 -0.000111053 0.000008892 -0.000117922 4 6 0.000039705 -0.000006007 0.000083855 5 6 0.000039717 0.000006004 0.000083881 6 6 -0.000111056 -0.000008891 -0.000117944 7 6 -0.000361492 -0.000009635 -0.000495541 8 6 -0.000361505 0.000009632 -0.000495562 9 1 -0.000010186 0.000000965 -0.000011917 10 1 0.000016460 0.000001356 0.000018234 11 1 0.000016464 -0.000001357 0.000018243 12 1 -0.000010187 -0.000000965 -0.000011918 13 16 0.000611452 -0.000000002 0.001063696 14 8 0.000816457 -0.000000007 0.000642531 15 8 0.000043339 0.000000012 0.000174901 16 1 -0.000031019 0.000000885 -0.000044975 17 1 -0.000038011 0.000001223 -0.000050596 18 1 -0.000037997 -0.000001223 -0.000050573 19 1 -0.000031029 -0.000000885 -0.000044990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063696 RMS 0.000257444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738579 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54976 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820352 0.744204 -0.859202 2 6 0 -0.820349 -0.744201 -0.859205 3 6 0 -1.907853 -1.416555 -0.127570 4 6 0 -2.873038 -0.729147 0.512358 5 6 0 -2.873042 0.729135 0.512360 6 6 0 -1.907861 1.416550 -0.127566 7 6 0 0.120326 1.471460 -1.485558 8 6 0 0.120330 -1.471450 -1.485567 9 1 0 -1.893547 -2.506722 -0.132997 10 1 0 -3.677613 -1.229104 1.050122 11 1 0 -3.677620 1.229087 1.050125 12 1 0 -1.893560 2.506718 -0.132990 13 16 0 2.000546 -0.000001 0.679508 14 8 0 1.637310 0.000005 2.035894 15 8 0 3.155651 -0.000001 -0.122167 16 1 0 0.130085 -2.551754 -1.489321 17 1 0 0.935082 -1.046042 -2.055154 18 1 0 0.935081 1.046057 -2.055146 19 1 0 0.130075 2.551764 -1.489308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 S 3.298323 3.298321 4.234806 4.930661 4.930663 14 O 3.869821 3.869822 4.388097 4.816229 4.816229 15 O 4.111649 4.111646 5.257920 6.105683 6.105686 16 H 3.487652 2.137199 2.701154 4.043187 4.877472 17 H 2.777918 2.145447 3.454728 4.603729 4.923941 18 H 2.145447 2.777918 4.226380 4.923941 4.603729 19 H 2.137199 3.487652 4.664229 4.877472 4.043187 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 S 4.234812 3.223033 3.223030 4.701891 5.821473 14 O 4.388097 4.106951 4.106956 4.843007 5.543542 15 O 5.257927 3.638301 3.638295 5.637212 7.041197 16 H 4.664229 4.023227 1.080354 2.436540 4.764109 17 H 4.226379 2.706674 1.081306 3.718793 5.563561 18 H 3.454728 1.081306 2.706674 4.931332 6.007994 19 H 2.701154 1.080354 4.023228 5.614526 5.936511 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 S 5.821476 4.701899 0.000000 14 O 5.543542 4.843006 1.404180 0.000000 15 O 7.041201 5.637223 1.406041 2.638671 0.000000 16 H 5.936511 5.614526 3.835869 4.605468 4.187434 17 H 6.007994 4.931332 3.115734 4.280656 3.124350 18 H 5.563561 3.718793 3.115732 4.280649 3.124352 19 H 4.764109 2.436540 3.835874 4.605462 4.187444 16 17 18 19 16 H 0.000000 17 H 1.798710 0.000000 18 H 3.729936 2.092099 0.000000 19 H 5.103518 3.729936 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625939 0.6064890 0.6000147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6739641881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163537247E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230784 0.000005148 -0.000307369 2 6 -0.000230809 -0.000005152 -0.000307406 3 6 -0.000106921 0.000008597 -0.000113390 4 6 0.000035473 -0.000005678 0.000075393 5 6 0.000035462 0.000005681 0.000075370 6 6 -0.000106913 -0.000008598 -0.000113364 7 6 -0.000348359 -0.000009048 -0.000472871 8 6 -0.000348352 0.000009049 -0.000472854 9 1 -0.000009720 0.000000924 -0.000011302 10 1 0.000015465 0.000001297 0.000016788 11 1 0.000015462 -0.000001297 0.000016781 12 1 -0.000009718 -0.000000925 -0.000011298 13 16 0.000593203 -0.000000032 0.001027193 14 8 0.000795401 0.000000019 0.000616840 15 8 0.000034694 0.000000015 0.000163738 16 1 -0.000029843 0.000000792 -0.000042701 17 1 -0.000036948 0.000001007 -0.000048420 18 1 -0.000036961 -0.000001008 -0.000048443 19 1 -0.000029833 -0.000000792 -0.000042687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027193 RMS 0.000248180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843444 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79407 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825763 0.744195 -0.866392 2 6 0 -0.825761 -0.744192 -0.866396 3 6 0 -1.910258 -1.416549 -0.130292 4 6 0 -2.872411 -0.729150 0.514189 5 6 0 -2.872415 0.729138 0.514191 6 6 0 -1.910265 1.416544 -0.130288 7 6 0 0.112244 1.471374 -1.496762 8 6 0 0.112249 -1.471364 -1.496770 9 1 0 -1.896223 -2.506714 -0.136161 10 1 0 -3.674575 -1.229096 1.055543 11 1 0 -3.674582 1.229079 1.055546 12 1 0 -1.896235 2.506709 -0.136153 13 16 0 2.005747 -0.000001 0.688457 14 8 0 1.651262 0.000005 2.047184 15 8 0 3.156442 -0.000001 -0.119519 16 1 0 0.121836 -2.551634 -1.501209 17 1 0 0.925307 -1.045554 -2.068448 18 1 0 0.925305 1.045569 -2.068441 19 1 0 0.121827 2.551644 -1.501195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 S 3.314941 3.314939 4.244061 4.935429 4.935431 14 O 3.895947 3.895949 4.408226 4.831704 4.831703 15 O 4.119418 4.119415 5.261005 6.105760 6.105763 16 H 3.487610 2.137235 2.701340 4.043364 4.877586 17 H 2.777479 2.145225 3.454637 4.603563 4.923642 18 H 2.145225 2.777479 4.225975 4.923642 4.603563 19 H 2.137235 3.487610 4.664257 4.877586 4.043364 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 S 4.244066 3.244300 3.244297 4.710517 5.823357 14 O 4.408224 4.134375 4.134380 4.861613 5.555051 15 O 5.261011 3.650874 3.650868 5.640328 7.039477 16 H 4.664257 4.023022 1.080321 2.436788 4.764328 17 H 4.225975 2.706071 1.081293 3.718838 5.563446 18 H 3.454637 1.081293 2.706071 4.930866 6.007685 19 H 2.701340 1.080321 4.023022 5.614519 5.936630 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 S 5.823361 4.710525 0.000000 14 O 5.555050 4.861611 1.404208 0.000000 15 O 7.039481 5.640338 1.406031 2.638213 0.000000 16 H 5.936630 5.614519 3.854165 4.630453 4.198658 17 H 6.007685 4.930866 3.140232 4.307973 3.141570 18 H 5.563446 3.718838 3.140232 4.307968 3.141573 19 H 4.764328 2.436788 3.854170 4.630445 4.198667 16 17 18 19 16 H 0.000000 17 H 1.798778 0.000000 18 H 3.729234 2.091123 0.000000 19 H 5.103277 3.729234 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532750 0.6048605 0.5970347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3828727467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118263829801E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222334 0.000005126 -0.000294348 2 6 -0.000222312 -0.000005123 -0.000294315 3 6 -0.000103218 0.000008328 -0.000109320 4 6 0.000031819 -0.000005422 0.000067897 5 6 0.000031831 0.000005418 0.000067922 6 6 -0.000103220 -0.000008328 -0.000109338 7 6 -0.000336067 -0.000008584 -0.000451939 8 6 -0.000336080 0.000008581 -0.000451960 9 1 -0.000009312 0.000000890 -0.000010768 10 1 0.000014583 0.000001246 0.000015491 11 1 0.000014586 -0.000001246 0.000015497 12 1 -0.000009314 -0.000000889 -0.000010771 13 16 0.000575719 -0.000000004 0.000993104 14 8 0.000775811 -0.000000003 0.000592737 15 8 0.000026851 0.000000010 0.000154105 16 1 -0.000028727 0.000000718 -0.000040607 17 1 -0.000035945 0.000000832 -0.000046394 18 1 -0.000035932 -0.000000832 -0.000046372 19 1 -0.000028736 -0.000000718 -0.000040621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993104 RMS 0.000239588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971896 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03838 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831179 0.744185 -0.873535 2 6 0 -0.831176 -0.744182 -0.873538 3 6 0 -1.912673 -1.416541 -0.133016 4 6 0 -2.871838 -0.729152 0.515910 5 6 0 -2.871842 0.729141 0.515912 6 6 0 -1.912680 1.416537 -0.133012 7 6 0 0.104160 1.471296 -1.507875 8 6 0 0.104165 -1.471286 -1.507884 9 1 0 -1.898890 -2.506704 -0.139292 10 1 0 -3.671618 -1.229089 1.060778 11 1 0 -3.671625 1.229072 1.060781 12 1 0 -1.898903 2.506700 -0.139285 13 16 0 2.010976 -0.000001 0.697429 14 8 0 1.665375 0.000005 2.058472 15 8 0 3.157135 -0.000001 -0.116955 16 1 0 0.113598 -2.551523 -1.512945 17 1 0 0.915485 -1.045105 -2.081728 18 1 0 0.915484 1.045121 -2.081719 19 1 0 0.113589 2.551533 -1.512933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 S 3.331604 3.331601 4.253380 4.940291 4.940294 14 O 3.922149 3.922151 4.428505 4.847419 4.847419 15 O 4.127090 4.127087 5.264010 6.105792 6.105795 16 H 3.487570 2.137269 2.701511 4.043528 4.877691 17 H 2.777071 2.145018 3.454551 4.603408 4.923365 18 H 2.145018 2.777071 4.225600 4.923365 4.603408 19 H 2.137269 3.487570 4.664281 4.877691 4.043528 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 S 4.253386 3.265582 3.265579 4.719186 5.825337 14 O 4.428504 4.161841 4.161847 4.880343 5.566827 15 O 5.264016 3.663335 3.663330 5.643355 7.037726 16 H 4.664281 4.022833 1.080290 2.437015 4.764530 17 H 4.225600 2.705518 1.081281 3.718876 5.563336 18 H 3.454551 1.081281 2.705518 4.930434 6.007397 19 H 2.701511 1.080290 4.022833 5.614510 5.936739 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 S 5.825341 4.719194 0.000000 14 O 5.566827 4.880342 1.404237 0.000000 15 O 7.037730 5.643365 1.406024 2.637771 0.000000 16 H 5.936739 5.614510 3.872475 4.655463 4.209772 17 H 6.007397 4.930434 3.164815 4.335418 3.158730 18 H 5.563336 3.718876 3.164814 4.335411 3.158730 19 H 4.764530 2.437015 3.872480 4.655456 4.209781 16 17 18 19 16 H 0.000000 17 H 1.798842 0.000000 18 H 3.728588 2.090226 0.000000 19 H 5.103056 3.728588 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441419 0.6032043 0.5940609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0936557325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119324768741E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214451 0.000005068 -0.000282261 2 6 -0.000214475 -0.000005073 -0.000282297 3 6 -0.000099843 0.000008082 -0.000105703 4 6 0.000028668 -0.000005178 0.000061286 5 6 0.000028659 0.000005181 0.000061266 6 6 -0.000099837 -0.000008083 -0.000105682 7 6 -0.000324422 -0.000008194 -0.000432450 8 6 -0.000324414 0.000008195 -0.000432431 9 1 -0.000008950 0.000000859 -0.000010306 10 1 0.000013807 0.000001203 0.000014343 11 1 0.000013805 -0.000001202 0.000014339 12 1 -0.000008947 -0.000000859 -0.000010302 13 16 0.000558775 -0.000000036 0.000960932 14 8 0.000757287 0.000000021 0.000569866 15 8 0.000019601 0.000000016 0.000145654 16 1 -0.000027691 0.000000659 -0.000038703 17 1 -0.000034939 0.000000689 -0.000044422 18 1 -0.000034950 -0.000000690 -0.000044442 19 1 -0.000027681 -0.000000659 -0.000038689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960932 RMS 0.000231517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120697 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28269 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836598 0.744175 -0.880635 2 6 0 -0.836595 -0.744172 -0.880638 3 6 0 -1.915100 -1.416533 -0.135746 4 6 0 -2.871313 -0.729154 0.517528 5 6 0 -2.871317 0.729143 0.517530 6 6 0 -1.915106 1.416528 -0.135742 7 6 0 0.096077 1.471223 -1.518899 8 6 0 0.096082 -1.471214 -1.518907 9 1 0 -1.901556 -2.506694 -0.142403 10 1 0 -3.668733 -1.229082 1.065842 11 1 0 -3.668740 1.229065 1.065845 12 1 0 -1.901568 2.506690 -0.142394 13 16 0 2.016227 -0.000002 0.706421 14 8 0 1.679646 0.000006 2.069755 15 8 0 3.157732 0.000000 -0.114466 16 1 0 0.105372 -2.551420 -1.524539 17 1 0 0.905627 -1.044690 -2.094977 18 1 0 0.905625 1.044705 -2.094970 19 1 0 0.105363 2.551430 -1.524526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 S 3.348306 3.348304 4.262762 4.945239 4.945242 14 O 3.948427 3.948429 4.448934 4.863365 4.863364 15 O 4.134668 4.134665 5.266938 6.105773 6.105775 16 H 3.487530 2.137301 2.701670 4.043679 4.877788 17 H 2.776692 2.144824 3.454469 4.603262 4.923107 18 H 2.144824 2.776692 4.225250 4.923107 4.603262 19 H 2.137301 3.487530 4.664301 4.877788 4.043679 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 S 4.262766 3.286872 3.286869 4.727899 5.827400 14 O 4.448932 4.189345 4.189351 4.899204 5.578858 15 O 5.266943 3.675684 3.675680 5.646299 7.035936 16 H 4.664301 4.022658 1.080261 2.437224 4.764716 17 H 4.225250 2.705006 1.081269 3.718909 5.563232 18 H 3.454469 1.081269 2.705006 4.930033 6.007129 19 H 2.701670 1.080261 4.022658 5.614500 5.936840 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 S 5.827404 4.727907 0.000000 14 O 5.578858 4.899201 1.404267 0.000000 15 O 7.035939 5.646307 1.406019 2.637339 0.000000 16 H 5.936840 5.614500 3.890795 4.680499 4.220776 17 H 6.007129 4.930033 3.189457 4.362968 3.175811 18 H 5.563232 3.718909 3.189458 4.362963 3.175814 19 H 4.764716 2.437224 3.890800 4.680490 4.220784 16 17 18 19 16 H 0.000000 17 H 1.798901 0.000000 18 H 3.727991 2.089395 0.000000 19 H 5.102850 3.727991 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351940 0.6015215 0.5910945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8063945186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348627640E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207048 0.000005020 -0.000271003 2 6 -0.000207027 -0.000005017 -0.000270973 3 6 -0.000096711 0.000007860 -0.000102347 4 6 0.000025904 -0.000004992 0.000055305 5 6 0.000025917 0.000004988 0.000055329 6 6 -0.000096712 -0.000007860 -0.000102365 7 6 -0.000313222 -0.000007880 -0.000414021 8 6 -0.000313236 0.000007877 -0.000414043 9 1 -0.000008619 0.000000833 -0.000009892 10 1 0.000013106 0.000001162 0.000013291 11 1 0.000013108 -0.000001163 0.000013295 12 1 -0.000008621 -0.000000832 -0.000009897 13 16 0.000542154 -0.000000008 0.000930222 14 8 0.000739504 -0.000000001 0.000547926 15 8 0.000012785 0.000000011 0.000138093 16 1 -0.000026679 0.000000611 -0.000036902 17 1 -0.000033962 0.000000572 -0.000042562 18 1 -0.000033951 -0.000000571 -0.000042542 19 1 -0.000026688 -0.000000611 -0.000036915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930222 RMS 0.000223835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292936 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52700 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842022 0.744164 -0.887693 2 6 0 -0.842019 -0.744161 -0.887697 3 6 0 -1.917538 -1.416524 -0.138485 4 6 0 -2.870832 -0.729156 0.519049 5 6 0 -2.870836 0.729145 0.519051 6 6 0 -1.917545 1.416520 -0.138481 7 6 0 0.087999 1.471155 -1.529833 8 6 0 0.088003 -1.471146 -1.529842 9 1 0 -1.904222 -2.506683 -0.145498 10 1 0 -3.665913 -1.229075 1.070748 11 1 0 -3.665920 1.229058 1.070751 12 1 0 -1.904235 2.506679 -0.145492 13 16 0 2.021496 -0.000002 0.715432 14 8 0 1.694076 0.000006 2.081029 15 8 0 3.158229 0.000000 -0.112046 16 1 0 0.097161 -2.551323 -1.535995 17 1 0 0.895742 -1.044303 -2.108188 18 1 0 0.895741 1.044318 -2.108178 19 1 0 0.097152 2.551333 -1.535982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 S 3.365045 3.365042 4.272201 4.950263 4.950266 14 O 3.974780 3.974782 4.469514 4.879533 4.879533 15 O 4.142151 4.142148 5.269787 6.105697 6.105699 16 H 3.487492 2.137331 2.701817 4.043821 4.877878 17 H 2.776336 2.144643 3.454391 4.603126 4.922866 18 H 2.144643 2.776336 4.224923 4.922866 4.603126 19 H 2.137331 3.487492 4.664318 4.877878 4.043821 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 S 4.272206 3.308161 3.308159 4.736657 5.829536 14 O 4.469513 4.216882 4.216888 4.918197 5.591135 15 O 5.269792 3.687917 3.687913 5.649159 7.034098 16 H 4.664318 4.022494 1.080234 2.437419 4.764890 17 H 4.224923 2.704528 1.081259 3.718939 5.563135 18 H 3.454391 1.081259 2.704528 4.929657 6.006877 19 H 2.701817 1.080234 4.022494 5.614488 5.936934 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 S 5.829540 4.736666 0.000000 14 O 5.591134 4.918196 1.404301 0.000000 15 O 7.034103 5.649168 1.406016 2.636916 0.000000 16 H 5.936934 5.614488 3.909121 4.705559 4.231668 17 H 6.006877 4.929657 3.214143 4.390610 3.192804 18 H 5.563135 3.718939 3.214141 4.390602 3.192804 19 H 4.764890 2.437419 3.909127 4.705551 4.231676 16 17 18 19 16 H 0.000000 17 H 1.798957 0.000000 18 H 3.727433 2.088621 0.000000 19 H 5.102656 3.727433 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264304 0.5998132 0.5881367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5211664455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337088692E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199912 0.000004960 -0.000260260 2 6 -0.000199935 -0.000004965 -0.000260292 3 6 -0.000093758 0.000007657 -0.000099244 4 6 0.000023488 -0.000004840 0.000049906 5 6 0.000023478 0.000004843 0.000049886 6 6 -0.000093753 -0.000007658 -0.000099223 7 6 -0.000302351 -0.000007603 -0.000396456 8 6 -0.000302344 0.000007604 -0.000396439 9 1 -0.000008323 0.000000809 -0.000009530 10 1 0.000012470 0.000001127 0.000012328 11 1 0.000012468 -0.000001127 0.000012325 12 1 -0.000008319 -0.000000809 -0.000009524 13 16 0.000525689 -0.000000033 0.000900585 14 8 0.000722191 0.000000021 0.000526649 15 8 0.000006255 0.000000015 0.000131192 16 1 -0.000025711 0.000000574 -0.000035224 17 1 -0.000032961 0.000000475 -0.000040724 18 1 -0.000032972 -0.000000476 -0.000040743 19 1 -0.000025702 -0.000000574 -0.000035211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900585 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492655 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77130 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847449 0.744153 -0.894714 2 6 0 -0.847447 -0.744150 -0.894717 3 6 0 -1.919990 -1.416515 -0.141237 4 6 0 -2.870393 -0.729157 0.520479 5 6 0 -2.870396 0.729146 0.520481 6 6 0 -1.919997 1.416511 -0.141232 7 6 0 0.079928 1.471091 -1.540679 8 6 0 0.079932 -1.471081 -1.540687 9 1 0 -1.906894 -2.506672 -0.148589 10 1 0 -3.663153 -1.229068 1.075504 11 1 0 -3.663160 1.229051 1.075507 12 1 0 -1.906906 2.506667 -0.148581 13 16 0 2.026778 -0.000002 0.724461 14 8 0 1.708664 0.000006 2.092293 15 8 0 3.158624 0.000000 -0.109692 16 1 0 0.088969 -2.551231 -1.547319 17 1 0 0.885840 -1.043940 -2.121343 18 1 0 0.885838 1.043955 -2.121335 19 1 0 0.088961 2.551240 -1.547306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 S 3.381816 3.381814 4.281696 4.955357 4.955359 14 O 4.001210 4.001212 4.490247 4.895921 4.895920 15 O 4.149536 4.149533 5.272554 6.105557 6.105559 16 H 3.487453 2.137359 2.701956 4.043954 4.877962 17 H 2.776002 2.144473 3.454318 4.602998 4.922639 18 H 2.144473 2.776002 4.224615 4.922639 4.602998 19 H 2.137359 3.487453 4.664332 4.877962 4.043954 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 S 4.281701 3.329444 3.329441 4.745460 5.831737 14 O 4.490245 4.244449 4.244456 4.937332 5.603651 15 O 5.272559 3.700027 3.700023 5.651937 7.032207 16 H 4.664332 4.022337 1.080208 2.437602 4.765054 17 H 4.224615 2.704079 1.081249 3.718966 5.563042 18 H 3.454318 1.081249 2.704079 4.929303 6.006641 19 H 2.701956 1.080208 4.022337 5.614474 5.937021 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 S 5.831741 4.745468 0.000000 14 O 5.603650 4.937328 1.404336 0.000000 15 O 7.032211 5.651945 1.406017 2.636497 0.000000 16 H 5.937021 5.614474 3.927449 4.730645 4.242444 17 H 6.006641 4.929303 3.238849 4.418324 3.209688 18 H 5.563042 3.718966 3.238850 4.418318 3.209690 19 H 4.765054 2.437602 3.927454 4.730635 4.242451 16 17 18 19 16 H 0.000000 17 H 1.799009 0.000000 18 H 3.726909 2.087894 0.000000 19 H 5.102471 3.726909 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178503 0.5980802 0.5851884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2380449502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291341776E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193010 0.000004898 -0.000249970 2 6 -0.000192990 -0.000004895 -0.000249941 3 6 -0.000090922 0.000007460 -0.000096273 4 6 0.000021295 -0.000004679 0.000044896 5 6 0.000021305 0.000004675 0.000044917 6 6 -0.000090922 -0.000007460 -0.000096288 7 6 -0.000291626 -0.000007372 -0.000379463 8 6 -0.000291642 0.000007368 -0.000379488 9 1 -0.000008036 0.000000788 -0.000009184 10 1 0.000011879 0.000001093 0.000011426 11 1 0.000011881 -0.000001094 0.000011429 12 1 -0.000008040 -0.000000788 -0.000009190 13 16 0.000509286 -0.000000012 0.000871720 14 8 0.000705122 0.000000001 0.000505771 15 8 -0.000000136 0.000000014 0.000124774 16 1 -0.000024756 0.000000541 -0.000033606 17 1 -0.000031968 0.000000392 -0.000038965 18 1 -0.000031957 -0.000000391 -0.000038946 19 1 -0.000024764 -0.000000542 -0.000033618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871720 RMS 0.000209223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718273 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01561 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852880 0.744141 -0.901697 2 6 0 -0.852877 -0.744138 -0.901701 3 6 0 -1.922455 -1.416506 -0.144003 4 6 0 -2.869991 -0.729159 0.521821 5 6 0 -2.869995 0.729147 0.521823 6 6 0 -1.922463 1.416501 -0.143999 7 6 0 0.071868 1.471028 -1.551433 8 6 0 0.071872 -1.471019 -1.551442 9 1 0 -1.909572 -2.506660 -0.151679 10 1 0 -3.660449 -1.229062 1.080117 11 1 0 -3.660456 1.229045 1.080119 12 1 0 -1.909585 2.506656 -0.151672 13 16 0 2.032071 -0.000002 0.733507 14 8 0 1.723414 0.000006 2.103543 15 8 0 3.158911 0.000001 -0.107402 16 1 0 0.080799 -2.551142 -1.558516 17 1 0 0.875929 -1.043596 -2.134435 18 1 0 0.875928 1.043611 -2.134426 19 1 0 0.080790 2.551152 -1.558502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 S 3.398615 3.398613 4.291245 4.960513 4.960516 14 O 4.027717 4.027719 4.511135 4.912525 4.912524 15 O 4.156816 4.156813 5.275236 6.105346 6.105349 16 H 3.487414 2.137386 2.702087 4.044080 4.878042 17 H 2.775685 2.144314 3.454249 4.602878 4.922426 18 H 2.144314 2.775685 4.224324 4.922426 4.602878 19 H 2.137386 3.487414 4.664344 4.878042 4.044080 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 S 4.291251 3.350713 3.350711 4.754307 5.833996 14 O 4.511133 4.272044 4.272051 4.956610 5.616404 15 O 5.275241 3.712005 3.712002 5.654628 7.030254 16 H 4.664344 4.022187 1.080184 2.437774 4.765209 17 H 4.224324 2.703653 1.081240 3.718991 5.562955 18 H 3.454249 1.081240 2.703653 4.928968 6.006417 19 H 2.702087 1.080184 4.022187 5.614459 5.937103 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 S 5.834001 4.754316 0.000000 14 O 5.616404 4.956609 1.404375 0.000000 15 O 7.030257 5.654637 1.406021 2.636082 0.000000 16 H 5.937103 5.614459 3.945776 4.755756 4.253097 17 H 6.006417 4.928968 3.263563 4.446099 3.226448 18 H 5.562955 3.718991 3.263562 4.446091 3.226447 19 H 4.765209 2.437774 3.945781 4.755747 4.253103 16 17 18 19 16 H 0.000000 17 H 1.799058 0.000000 18 H 3.726413 2.087208 0.000000 19 H 5.102294 3.726413 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094530 0.5963236 0.5822506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571039615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212177636E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186178 0.000004806 -0.000239905 2 6 -0.000186198 -0.000004812 -0.000239933 3 6 -0.000088170 0.000007271 -0.000093434 4 6 0.000019311 -0.000004535 0.000040269 5 6 0.000019301 0.000004538 0.000040250 6 6 -0.000088163 -0.000007272 -0.000093411 7 6 -0.000281001 -0.000007144 -0.000362947 8 6 -0.000280994 0.000007146 -0.000362930 9 1 -0.000007772 0.000000767 -0.000008875 10 1 0.000011325 0.000001066 0.000010580 11 1 0.000011324 -0.000001065 0.000010578 12 1 -0.000007766 -0.000000768 -0.000008867 13 16 0.000492791 -0.000000012 0.000843306 14 8 0.000688107 0.000000010 0.000485200 15 8 -0.000006408 0.000000004 0.000118661 16 1 -0.000023823 0.000000515 -0.000032069 17 1 -0.000030931 0.000000322 -0.000037200 18 1 -0.000030940 -0.000000322 -0.000037218 19 1 -0.000023815 -0.000000515 -0.000032057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843306 RMS 0.000202128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963005 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25992 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858313 0.744129 -0.908644 2 6 0 -0.858310 -0.744126 -0.908648 3 6 0 -1.924936 -1.416496 -0.146787 4 6 0 -2.869628 -0.729160 0.523076 5 6 0 -2.869631 0.729148 0.523079 6 6 0 -1.924942 1.416492 -0.146782 7 6 0 0.063822 1.470967 -1.562096 8 6 0 0.063826 -1.470958 -1.562105 9 1 0 -1.912261 -2.506648 -0.154775 10 1 0 -3.657801 -1.229055 1.084590 11 1 0 -3.657807 1.229038 1.084594 12 1 0 -1.912272 2.506644 -0.154766 13 16 0 2.037370 -0.000002 0.742570 14 8 0 1.738329 0.000006 2.114780 15 8 0 3.159082 0.000001 -0.105177 16 1 0 0.072653 -2.551057 -1.569587 17 1 0 0.866020 -1.043270 -2.147450 18 1 0 0.866018 1.043285 -2.147443 19 1 0 0.072644 2.551066 -1.569573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 S 3.415439 3.415437 4.300847 4.965730 4.965733 14 O 4.054302 4.054305 4.532183 4.929348 4.929347 15 O 4.163983 4.163981 5.277825 6.105057 6.105059 16 H 3.487376 2.137412 2.702211 4.044201 4.878117 17 H 2.775385 2.144163 3.454184 4.602765 4.922224 18 H 2.144163 2.775385 4.224047 4.922224 4.602765 19 H 2.137412 3.487376 4.664354 4.878117 4.044201 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 S 4.300852 3.371963 3.371960 4.763201 5.836311 14 O 4.532180 4.299665 4.299672 4.976043 5.629396 15 O 5.277830 3.723841 3.723838 5.657231 7.028230 16 H 4.664354 4.022041 1.080161 2.437939 4.765357 17 H 4.224047 2.703248 1.081232 3.719016 5.562873 18 H 3.454184 1.081232 2.703248 4.928649 6.006206 19 H 2.702211 1.080161 4.022041 5.614443 5.937181 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 S 5.836314 4.763209 0.000000 14 O 5.629395 4.976038 1.404416 0.000000 15 O 7.028234 5.657239 1.406028 2.635668 0.000000 16 H 5.937181 5.614443 3.964097 4.780895 4.263618 17 H 6.006206 4.928649 3.288265 4.473919 3.243058 18 H 5.562873 3.719015 3.288266 4.473913 3.243059 19 H 4.765357 2.437938 3.964102 4.780886 4.263624 16 17 18 19 16 H 0.000000 17 H 1.799105 0.000000 18 H 3.725941 2.086555 0.000000 19 H 5.102123 3.725941 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012382 0.5945440 0.5793244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784135022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100073442E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179421 0.000004743 -0.000230077 2 6 -0.000179405 -0.000004738 -0.000230056 3 6 -0.000085452 0.000007095 -0.000090605 4 6 0.000017440 -0.000004428 0.000035862 5 6 0.000017451 0.000004425 0.000035884 6 6 -0.000085454 -0.000007095 -0.000090623 7 6 -0.000270349 -0.000006940 -0.000346677 8 6 -0.000270362 0.000006936 -0.000346700 9 1 -0.000007510 0.000000748 -0.000008565 10 1 0.000010793 0.000001036 0.000009770 11 1 0.000010794 -0.000001036 0.000009772 12 1 -0.000007514 -0.000000748 -0.000008572 13 16 0.000476187 -0.000000011 0.000815177 14 8 0.000671007 0.000000001 0.000464744 15 8 -0.000012674 0.000000013 0.000112743 16 1 -0.000022877 0.000000494 -0.000030549 17 1 -0.000029889 0.000000262 -0.000035492 18 1 -0.000029880 -0.000000261 -0.000035476 19 1 -0.000022883 -0.000000494 -0.000030559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815177 RMS 0.000195097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243244 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50423 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863747 0.744116 -0.915555 2 6 0 -0.863744 -0.744114 -0.915558 3 6 0 -1.927431 -1.416487 -0.149590 4 6 0 -2.869301 -0.729160 0.524246 5 6 0 -2.869305 0.729149 0.524248 6 6 0 -1.927438 1.416482 -0.149586 7 6 0 0.055796 1.470908 -1.572664 8 6 0 0.055800 -1.470898 -1.572674 9 1 0 -1.914959 -2.506636 -0.157879 10 1 0 -3.655206 -1.229049 1.088927 11 1 0 -3.655213 1.229032 1.088929 12 1 0 -1.914972 2.506632 -0.157872 13 16 0 2.042673 -0.000002 0.751651 14 8 0 1.753416 0.000006 2.126001 15 8 0 3.159130 0.000001 -0.103021 16 1 0 0.064534 -2.550973 -1.580534 17 1 0 0.856121 -1.042958 -2.160380 18 1 0 0.856121 1.042973 -2.160371 19 1 0 0.064526 2.550983 -1.580520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 S 3.432283 3.432281 4.310498 4.971004 4.971006 14 O 4.080968 4.080970 4.553394 4.946394 4.946393 15 O 4.171026 4.171024 5.280314 6.104681 6.104683 16 H 3.487337 2.137437 2.702330 4.044316 4.878189 17 H 2.775098 2.144021 3.454123 4.602658 4.922032 18 H 2.144021 2.775099 4.223783 4.922032 4.602658 19 H 2.137437 3.487337 4.664362 4.878189 4.044316 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 S 4.310504 3.393185 3.393183 4.772139 5.838676 14 O 4.553393 4.327308 4.327315 4.995632 5.642631 15 O 5.280319 3.735519 3.735517 5.659737 7.026129 16 H 4.664362 4.021898 1.080139 2.438095 4.765498 17 H 4.223783 2.702860 1.081224 3.719039 5.562796 18 H 3.454123 1.081224 2.702860 4.928345 6.006004 19 H 2.702330 1.080139 4.021898 5.614426 5.937255 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 S 5.838680 4.772149 0.000000 14 O 5.642631 4.995630 1.404460 0.000000 15 O 7.026132 5.659746 1.406037 2.635256 0.000000 16 H 5.937255 5.614426 3.982408 4.806060 4.273996 17 H 6.006004 4.928345 3.312943 4.501775 3.259501 18 H 5.562796 3.719039 3.312941 4.501767 3.259499 19 H 4.765498 2.438095 3.982413 4.806051 4.274001 16 17 18 19 16 H 0.000000 17 H 1.799150 0.000000 18 H 3.725489 2.085931 0.000000 19 H 5.101956 3.725489 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932058 0.5927421 0.5764104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020455014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955270403E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172617 0.000004638 -0.000220287 2 6 -0.000172634 -0.000004644 -0.000220310 3 6 -0.000082763 0.000006916 -0.000087847 4 6 0.000015677 -0.000004312 0.000031713 5 6 0.000015668 0.000004315 0.000031696 6 6 -0.000082758 -0.000006917 -0.000087826 7 6 -0.000259651 -0.000006725 -0.000330643 8 6 -0.000259645 0.000006727 -0.000330627 9 1 -0.000007262 0.000000730 -0.000008282 10 1 0.000010274 0.000001009 0.000008992 11 1 0.000010274 -0.000001008 0.000008992 12 1 -0.000007257 -0.000000731 -0.000008275 13 16 0.000459431 -0.000000012 0.000787161 14 8 0.000653719 0.000000010 0.000444302 15 8 -0.000018970 0.000000004 0.000106946 16 1 -0.000021947 0.000000474 -0.000029087 17 1 -0.000028796 0.000000209 -0.000033764 18 1 -0.000028803 -0.000000210 -0.000033779 19 1 -0.000021941 -0.000000473 -0.000029077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787161 RMS 0.000188088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553498 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74854 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869178 0.744104 -0.922427 2 6 0 -0.869176 -0.744101 -0.922431 3 6 0 -1.929944 -1.416477 -0.152414 4 6 0 -2.869013 -0.729161 0.525330 5 6 0 -2.869017 0.729150 0.525332 6 6 0 -1.929950 1.416472 -0.152409 7 6 0 0.047794 1.470849 -1.583135 8 6 0 0.047798 -1.470840 -1.583144 9 1 0 -1.917674 -2.506624 -0.160997 10 1 0 -3.652669 -1.229043 1.093124 11 1 0 -3.652675 1.229026 1.093128 12 1 0 -1.917685 2.506619 -0.160988 13 16 0 2.047978 -0.000003 0.760751 14 8 0 1.768679 0.000007 2.137207 15 8 0 3.159045 0.000001 -0.100937 16 1 0 0.056448 -2.550892 -1.591357 17 1 0 0.846243 -1.042659 -2.173210 18 1 0 0.846241 1.042674 -2.173202 19 1 0 0.056440 2.550901 -1.591342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 S 3.449143 3.449141 4.320201 4.976334 4.976336 14 O 4.107716 4.107719 4.574779 4.963671 4.963669 15 O 4.177932 4.177930 5.282695 6.104209 6.104211 16 H 3.487298 2.137460 2.702444 4.044427 4.878257 17 H 2.774825 2.143886 3.454066 4.602557 4.921849 18 H 2.143886 2.774825 4.223531 4.921849 4.602557 19 H 2.137460 3.487298 4.664368 4.878257 4.044427 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 S 4.320205 3.414374 3.414371 4.781126 5.841094 14 O 4.574776 4.354971 4.354978 5.015390 5.656119 15 O 5.282699 3.747024 3.747021 5.662141 7.023942 16 H 4.664368 4.021759 1.080118 2.438246 4.765634 17 H 4.223531 2.702487 1.081218 3.719063 5.562723 18 H 3.454066 1.081218 2.702487 4.928054 6.005812 19 H 2.702444 1.080118 4.021759 5.614408 5.937325 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 S 5.841098 4.781134 0.000000 14 O 5.656117 5.015385 1.404506 0.000000 15 O 7.023946 5.662148 1.406050 2.634844 0.000000 16 H 5.937325 5.614408 4.000705 4.831253 4.284217 17 H 6.005812 4.928054 3.337578 4.529650 3.275745 18 H 5.562723 3.719063 3.337578 4.529644 3.275746 19 H 4.765634 2.438246 4.000710 4.831243 4.284222 16 17 18 19 16 H 0.000000 17 H 1.799193 0.000000 18 H 3.725055 2.085334 0.000000 19 H 5.101793 3.725055 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853563 0.5909186 0.5735097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1280728404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777843272E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165798 0.000004557 -0.000210592 2 6 -0.000165784 -0.000004553 -0.000210572 3 6 -0.000080069 0.000006741 -0.000085053 4 6 0.000013943 -0.000004208 0.000027698 5 6 0.000013953 0.000004205 0.000027717 6 6 -0.000080070 -0.000006741 -0.000085068 7 6 -0.000248825 -0.000006519 -0.000314682 8 6 -0.000248838 0.000006516 -0.000314704 9 1 -0.000007009 0.000000711 -0.000007987 10 1 0.000009762 0.000000981 0.000008240 11 1 0.000009762 -0.000000982 0.000008240 12 1 -0.000007013 -0.000000711 -0.000007994 13 16 0.000442522 -0.000000012 0.000759144 14 8 0.000636174 0.000000000 0.000423794 15 8 -0.000025331 0.000000015 0.000101225 16 1 -0.000021000 0.000000455 -0.000027627 17 1 -0.000027691 0.000000163 -0.000032079 18 1 -0.000027683 -0.000000162 -0.000032065 19 1 -0.000021005 -0.000000456 -0.000027634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759144 RMS 0.000181075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905572 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99285 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874607 0.744091 -0.929260 2 6 0 -0.874604 -0.744088 -0.929264 3 6 0 -1.932473 -1.416467 -0.155260 4 6 0 -2.868766 -0.729161 0.526325 5 6 0 -2.868770 0.729150 0.526327 6 6 0 -1.932480 1.416463 -0.155256 7 6 0 0.039821 1.470791 -1.593503 8 6 0 0.039824 -1.470782 -1.593513 9 1 0 -1.920402 -2.506612 -0.164129 10 1 0 -3.650190 -1.229037 1.097182 11 1 0 -3.650197 1.229020 1.097185 12 1 0 -1.920414 2.506607 -0.164122 13 16 0 2.053282 -0.000003 0.769871 14 8 0 1.784128 0.000007 2.148396 15 8 0 3.158813 0.000001 -0.098931 16 1 0 0.048398 -2.550812 -1.602054 17 1 0 0.836394 -1.042372 -2.185931 18 1 0 0.836394 1.042387 -2.185921 19 1 0 0.048390 2.550822 -1.602039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 S 3.466014 3.466012 4.329952 4.981721 4.981724 14 O 4.134550 4.134552 4.596341 4.981187 4.981186 15 O 4.184686 4.184684 5.284955 6.103633 6.103635 16 H 3.487259 2.137483 2.702555 4.044534 4.878322 17 H 2.774562 2.143759 3.454012 4.602461 4.921674 18 H 2.143759 2.774562 4.223289 4.921674 4.602461 19 H 2.137483 3.487259 4.664373 4.878322 4.044534 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 S 4.329957 3.435520 3.435518 4.790157 5.843565 14 O 4.596339 4.382651 4.382658 5.035320 5.669869 15 O 5.284960 3.758335 3.758334 5.664432 7.021663 16 H 4.664373 4.021622 1.080098 2.438391 4.765765 17 H 4.223289 2.702127 1.081212 3.719087 5.562654 18 H 3.454012 1.081212 2.702127 4.927774 6.005628 19 H 2.702554 1.080098 4.021622 5.614389 5.937392 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 S 5.843569 4.790167 0.000000 14 O 5.669869 5.035317 1.404555 0.000000 15 O 7.021667 5.664440 1.406064 2.634433 0.000000 16 H 5.937392 5.614389 4.018982 4.856471 4.294265 17 H 6.005628 4.927774 3.362159 4.557537 3.291768 18 H 5.562654 3.719087 3.362157 4.557528 3.291766 19 H 4.765765 2.438391 4.018987 4.856460 4.294269 16 17 18 19 16 H 0.000000 17 H 1.799234 0.000000 18 H 3.724637 2.084758 0.000000 19 H 5.101634 3.724637 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776904 0.5890738 0.5706228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565710821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567760898E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158877 0.000004438 -0.000200859 2 6 -0.000158895 -0.000004443 -0.000200884 3 6 -0.000077364 0.000006554 -0.000082267 4 6 0.000012239 -0.000004086 0.000023860 5 6 0.000012232 0.000004088 0.000023846 6 6 -0.000077361 -0.000006555 -0.000082250 7 6 -0.000237896 -0.000006293 -0.000298838 8 6 -0.000237890 0.000006296 -0.000298823 9 1 -0.000006767 0.000000692 -0.000007711 10 1 0.000009249 0.000000954 0.000007505 11 1 0.000009249 -0.000000953 0.000007506 12 1 -0.000006762 -0.000000692 -0.000007704 13 16 0.000425490 -0.000000013 0.000731062 14 8 0.000618320 0.000000012 0.000403165 15 8 -0.000031775 0.000000004 0.000095551 16 1 -0.000020057 0.000000439 -0.000026202 17 1 -0.000026539 0.000000120 -0.000030376 18 1 -0.000026546 -0.000000121 -0.000030390 19 1 -0.000020051 -0.000000438 -0.000026193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731062 RMS 0.000174043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302452 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23715 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880028 0.744077 -0.936052 2 6 0 -0.880026 -0.744075 -0.936055 3 6 0 -1.935021 -1.416457 -0.158132 4 6 0 -2.868563 -0.729161 0.527229 5 6 0 -2.868566 0.729150 0.527231 6 6 0 -1.935027 1.416453 -0.158126 7 6 0 0.031882 1.470734 -1.603765 8 6 0 0.031886 -1.470725 -1.603773 9 1 0 -1.923148 -2.506600 -0.167282 10 1 0 -3.647778 -1.229030 1.101092 11 1 0 -3.647784 1.229014 1.101096 12 1 0 -1.923159 2.506595 -0.167272 13 16 0 2.058584 -0.000003 0.779011 14 8 0 1.799773 0.000007 2.159567 15 8 0 3.158424 0.000001 -0.097012 16 1 0 0.040389 -2.550735 -1.612622 17 1 0 0.826588 -1.042094 -2.198527 18 1 0 0.826586 1.042110 -2.198519 19 1 0 0.040382 2.550744 -1.612608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 S 3.482892 3.482890 4.339753 4.987167 4.987170 14 O 4.161470 4.161473 4.618093 4.998957 4.998956 15 O 4.191268 4.191267 5.287085 6.102944 6.102945 16 H 3.487220 2.137505 2.702661 4.044638 4.878385 17 H 2.774309 2.143637 3.453961 4.602370 4.921507 18 H 2.143637 2.774309 4.223057 4.921507 4.602370 19 H 2.137505 3.487220 4.664376 4.878385 4.044638 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 S 4.339758 3.456618 3.456615 4.799238 5.846094 14 O 4.618090 4.410345 4.410352 5.055437 5.683900 15 O 5.287089 3.769433 3.769430 5.666600 7.019285 16 H 4.664376 4.021488 1.080080 2.438531 4.765892 17 H 4.223057 2.701779 1.081207 3.719110 5.562588 18 H 3.453961 1.081207 2.701779 4.927504 6.005452 19 H 2.702661 1.080080 4.021488 5.614369 5.937456 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 S 5.846097 4.799246 0.000000 14 O 5.683898 5.055431 1.404606 0.000000 15 O 7.019288 5.666606 1.406082 2.634024 0.000000 16 H 5.937456 5.614369 4.037233 4.881713 4.304122 17 H 6.005452 4.927504 3.386665 4.585417 3.307535 18 H 5.562588 3.719110 3.386665 4.585410 3.307535 19 H 4.765892 2.438531 4.037238 4.881702 4.304126 16 17 18 19 16 H 0.000000 17 H 1.799274 0.000000 18 H 3.724233 2.084204 0.000000 19 H 5.101479 3.724233 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702096 0.5872082 0.5677506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876199146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324939161E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151906 0.000004336 -0.000191156 2 6 -0.000151891 -0.000004331 -0.000191136 3 6 -0.000074645 0.000006363 -0.000079429 4 6 0.000010516 -0.000003974 0.000020116 5 6 0.000010523 0.000003971 0.000020130 6 6 -0.000074643 -0.000006363 -0.000079441 7 6 -0.000226822 -0.000006072 -0.000283015 8 6 -0.000226834 0.000006068 -0.000283037 9 1 -0.000006515 0.000000673 -0.000007420 10 1 0.000008731 0.000000926 0.000006793 11 1 0.000008730 -0.000000926 0.000006791 12 1 -0.000006518 -0.000000673 -0.000007427 13 16 0.000408348 -0.000000014 0.000702867 14 8 0.000600150 0.000000002 0.000382390 15 8 -0.000038291 0.000000014 0.000089928 16 1 -0.000019097 0.000000421 -0.000024774 17 1 -0.000025371 0.000000082 -0.000028705 18 1 -0.000025363 -0.000000081 -0.000028691 19 1 -0.000019102 -0.000000421 -0.000024782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702867 RMS 0.000166986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754337 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48146 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885440 0.744064 -0.942798 2 6 0 -0.885438 -0.744061 -0.942801 3 6 0 -1.937588 -1.416448 -0.161027 4 6 0 -2.868407 -0.729161 0.528038 5 6 0 -2.868411 0.729150 0.528040 6 6 0 -1.937595 1.416443 -0.161023 7 6 0 0.023984 1.470678 -1.613911 8 6 0 0.023987 -1.470668 -1.613921 9 1 0 -1.925911 -2.506588 -0.170452 10 1 0 -3.645438 -1.229024 1.104852 11 1 0 -3.645445 1.229007 1.104855 12 1 0 -1.925924 2.506583 -0.170445 13 16 0 2.063881 -0.000003 0.788173 14 8 0 1.815623 0.000007 2.170719 15 8 0 3.157861 0.000002 -0.095188 16 1 0 0.032427 -2.550658 -1.623058 17 1 0 0.816832 -1.041827 -2.210989 18 1 0 0.816832 1.041842 -2.210979 19 1 0 0.032420 2.550668 -1.623043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 S 3.499771 3.499768 4.349604 4.992676 4.992679 14 O 4.188479 4.188482 4.640041 5.016994 5.016993 15 O 4.197661 4.197659 5.289071 6.102131 6.102133 16 H 3.487181 2.137526 2.702763 4.044738 4.878445 17 H 2.774066 2.143522 3.453913 4.602283 4.921346 18 H 2.143522 2.774066 4.222833 4.921346 4.602283 19 H 2.137526 3.487181 4.664379 4.878445 4.044738 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 S 4.349610 3.477656 3.477654 4.808365 5.848684 14 O 4.640039 4.438048 4.438056 5.075744 5.698226 15 O 5.289075 3.780290 3.780289 5.668633 7.016800 16 H 4.664379 4.021355 1.080062 2.438667 4.766015 17 H 4.222833 2.701442 1.081202 3.719133 5.562526 18 H 3.453913 1.081202 2.701442 4.927245 6.005282 19 H 2.702763 1.080062 4.021355 5.614349 5.937518 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 S 5.848688 4.808374 0.000000 14 O 5.698225 5.075741 1.404659 0.000000 15 O 7.016803 5.668640 1.406101 2.633617 0.000000 16 H 5.937518 5.614349 4.055451 4.906977 4.313768 17 H 6.005282 4.927245 3.411085 4.613282 3.323016 18 H 5.562526 3.719133 3.411083 4.613272 3.323013 19 H 4.766015 2.438667 4.055456 4.906966 4.313771 16 17 18 19 16 H 0.000000 17 H 1.799313 0.000000 18 H 3.723842 2.083669 0.000000 19 H 5.101326 3.723842 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629158 0.5853221 0.5648939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213057882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049282292E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144832 0.000004209 -0.000181404 2 6 -0.000144848 -0.000004214 -0.000181427 3 6 -0.000071907 0.000006165 -0.000076583 4 6 0.000008780 -0.000003853 0.000016515 5 6 0.000008773 0.000003855 0.000016502 6 6 -0.000071904 -0.000006165 -0.000076566 7 6 -0.000215639 -0.000005828 -0.000267275 8 6 -0.000215634 0.000005831 -0.000267260 9 1 -0.000006271 0.000000652 -0.000007142 10 1 0.000008205 0.000000895 0.000006094 11 1 0.000008206 -0.000000895 0.000006096 12 1 -0.000006267 -0.000000652 -0.000007135 13 16 0.000391169 -0.000000015 0.000674568 14 8 0.000581653 0.000000012 0.000361453 15 8 -0.000044878 0.000000004 0.000084362 16 1 -0.000018141 0.000000405 -0.000023375 17 1 -0.000024162 0.000000047 -0.000027020 18 1 -0.000024169 -0.000000048 -0.000027034 19 1 -0.000018136 -0.000000405 -0.000023367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674568 RMS 0.000159909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271752 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72577 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890839 0.744051 -0.949495 2 6 0 -0.890837 -0.744048 -0.949499 3 6 0 -1.940178 -1.416438 -0.163950 4 6 0 -2.868306 -0.729161 0.528746 5 6 0 -2.868309 0.729150 0.528748 6 6 0 -1.940183 1.416434 -0.163945 7 6 0 0.016134 1.470622 -1.623936 8 6 0 0.016137 -1.470613 -1.623945 9 1 0 -1.928696 -2.506576 -0.173646 10 1 0 -3.643180 -1.229018 1.108449 11 1 0 -3.643185 1.229001 1.108453 12 1 0 -1.928707 2.506571 -0.173636 13 16 0 2.069173 -0.000003 0.797358 14 8 0 1.831692 0.000008 2.181851 15 8 0 3.157110 0.000002 -0.093468 16 1 0 0.024518 -2.550584 -1.633354 17 1 0 0.807141 -1.041568 -2.223298 18 1 0 0.807140 1.041583 -2.223290 19 1 0 0.024511 2.550593 -1.633340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 S 3.516645 3.516642 4.359507 4.998252 4.998254 14 O 4.215579 4.215582 4.662199 5.035317 5.035316 15 O 4.203841 4.203840 5.290899 6.101185 6.101187 16 H 3.487142 2.137547 2.702862 4.044835 4.878503 17 H 2.773832 2.143411 3.453867 4.602201 4.921192 18 H 2.143411 2.773832 4.222618 4.921192 4.602201 19 H 2.137547 3.487142 4.664381 4.878503 4.044835 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 S 4.359512 3.498626 3.498623 4.817543 5.851345 14 O 4.662195 4.465756 4.465764 5.096258 5.712873 15 O 5.290902 3.790882 3.790881 5.670519 7.014202 16 H 4.664381 4.021226 1.080045 2.438797 4.766134 17 H 4.222618 2.701116 1.081198 3.719157 5.562466 18 H 3.453868 1.081198 2.701116 4.926994 6.005119 19 H 2.702862 1.080045 4.021226 5.614328 5.937577 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 S 5.851348 4.817550 0.000000 14 O 5.712870 5.096252 1.404713 0.000000 15 O 7.014205 5.670524 1.406121 2.633213 0.000000 16 H 5.937577 5.614328 4.073628 4.932260 4.323178 17 H 6.005119 4.926994 3.435396 4.641112 3.338172 18 H 5.562466 3.719157 3.435396 4.641105 3.338172 19 H 4.766134 2.438797 4.073632 4.932248 4.323181 16 17 18 19 16 H 0.000000 17 H 1.799350 0.000000 18 H 3.723464 2.083151 0.000000 19 H 5.101177 3.723464 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558114 0.5834156 0.5620533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577200024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740729224E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137715 0.000004082 -0.000171683 2 6 -0.000137700 -0.000004078 -0.000171662 3 6 -0.000069157 0.000005951 -0.000073675 4 6 0.000006996 -0.000003729 0.000012996 5 6 0.000007004 0.000003726 0.000013012 6 6 -0.000069157 -0.000005951 -0.000073687 7 6 -0.000204342 -0.000005578 -0.000251572 8 6 -0.000204354 0.000005575 -0.000251594 9 1 -0.000006019 0.000000631 -0.000006850 10 1 0.000007668 0.000000864 0.000005415 11 1 0.000007668 -0.000000864 0.000005414 12 1 -0.000006023 -0.000000630 -0.000006857 13 16 0.000374008 -0.000000014 0.000646175 14 8 0.000562856 0.000000003 0.000340361 15 8 -0.000051514 0.000000014 0.000078889 16 1 -0.000017170 0.000000387 -0.000021973 17 1 -0.000022941 0.000000016 -0.000025372 18 1 -0.000022934 -0.000000015 -0.000025357 19 1 -0.000017174 -0.000000387 -0.000021980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646175 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865269 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97007 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896222 0.744037 -0.956139 2 6 0 -0.896219 -0.744034 -0.956142 3 6 0 -1.942789 -1.416429 -0.166900 4 6 0 -2.868264 -0.729161 0.529348 5 6 0 -2.868267 0.729150 0.529350 6 6 0 -1.942796 1.416424 -0.166896 7 6 0 0.008340 1.470568 -1.633831 8 6 0 0.008343 -1.470559 -1.633841 9 1 0 -1.931501 -2.506564 -0.176861 10 1 0 -3.641012 -1.229012 1.111877 11 1 0 -3.641019 1.228995 1.111879 12 1 0 -1.931514 2.506559 -0.176853 13 16 0 2.074460 -0.000004 0.806568 14 8 0 1.847992 0.000007 2.192961 15 8 0 3.156153 0.000003 -0.091864 16 1 0 0.016670 -2.550511 -1.643505 17 1 0 0.797526 -1.041318 -2.235443 18 1 0 0.797527 1.041333 -2.235433 19 1 0 0.016663 2.550521 -1.643490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 S 3.533508 3.533505 4.369461 5.003902 5.003905 14 O 4.242772 4.242776 4.684577 5.053945 5.053944 15 O 4.209786 4.209784 5.292553 6.100096 6.100098 16 H 3.487104 2.137567 2.702958 4.044929 4.878559 17 H 2.773607 2.143306 3.453825 4.602122 4.921045 18 H 2.143306 2.773607 4.222410 4.921045 4.602122 19 H 2.137567 3.487104 4.664382 4.878559 4.044929 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 S 4.369467 3.519514 3.519512 4.826769 5.854083 14 O 4.684574 4.493462 4.493471 5.116984 5.727861 15 O 5.292557 3.801178 3.801178 5.672241 7.011485 16 H 4.664382 4.021100 1.080028 2.438923 4.766249 17 H 4.222410 2.700801 1.081195 3.719180 5.562410 18 H 3.453825 1.081195 2.700801 4.926752 6.004962 19 H 2.702958 1.080028 4.021100 5.614307 5.937634 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 S 5.854088 4.826779 0.000000 14 O 5.727860 5.116980 1.404768 0.000000 15 O 7.011488 5.672248 1.406143 2.632814 0.000000 16 H 5.937634 5.614307 4.091753 4.957556 4.332328 17 H 6.004962 4.926752 3.459584 4.668897 3.352969 18 H 5.562410 3.719180 3.459582 4.668887 3.352965 19 H 4.766249 2.438923 4.091758 4.957543 4.332330 16 17 18 19 16 H 0.000000 17 H 1.799386 0.000000 18 H 3.723099 2.082652 0.000000 19 H 5.101032 3.723099 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488997 0.5814888 0.5592296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969641184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399274058E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130521 0.000003938 -0.000161925 2 6 -0.000130537 -0.000003944 -0.000161948 3 6 -0.000066399 0.000005726 -0.000070763 4 6 0.000005179 -0.000003596 0.000009613 5 6 0.000005171 0.000003598 0.000009598 6 6 -0.000066395 -0.000005727 -0.000070745 7 6 -0.000192981 -0.000005311 -0.000235998 8 6 -0.000192977 0.000005314 -0.000235985 9 1 -0.000005775 0.000000607 -0.000006568 10 1 0.000007119 0.000000829 0.000004753 11 1 0.000007119 -0.000000829 0.000004755 12 1 -0.000005770 -0.000000608 -0.000006561 13 16 0.000356916 -0.000000015 0.000617716 14 8 0.000543808 0.000000013 0.000319127 15 8 -0.000058167 0.000000004 0.000073568 16 1 -0.000016206 0.000000369 -0.000020602 17 1 -0.000021688 -0.000000015 -0.000023713 18 1 -0.000021694 0.000000014 -0.000023727 19 1 -0.000016201 -0.000000369 -0.000020594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617716 RMS 0.000145741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551841 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21438 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901583 0.744023 -0.962723 2 6 0 -0.901581 -0.744021 -0.962727 3 6 0 -1.945427 -1.416419 -0.169881 4 6 0 -2.868290 -0.729161 0.529836 5 6 0 -2.868293 0.729149 0.529839 6 6 0 -1.945432 1.416415 -0.169875 7 6 0 0.000609 1.470515 -1.643585 8 6 0 0.000613 -1.470506 -1.643594 9 1 0 -1.934332 -2.506552 -0.180102 10 1 0 -3.638950 -1.229006 1.115120 11 1 0 -3.638956 1.228989 1.115124 12 1 0 -1.934342 2.506547 -0.180091 13 16 0 2.079738 -0.000004 0.815802 14 8 0 1.864538 0.000008 2.204046 15 8 0 3.154972 0.000002 -0.090387 16 1 0 0.008890 -2.550441 -1.653500 17 1 0 0.788004 -1.041077 -2.247402 18 1 0 0.788003 1.041092 -2.247394 19 1 0 0.008883 2.550450 -1.653485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 S 3.550352 3.550350 4.379470 5.009634 5.009636 14 O 4.270060 4.270063 4.707189 5.072901 5.072899 15 O 4.215469 4.215468 5.294019 6.098856 6.098857 16 H 3.487066 2.137587 2.703051 4.045019 4.878613 17 H 2.773390 2.143206 3.453784 4.602047 4.920902 18 H 2.143206 2.773390 4.222211 4.920903 4.602047 19 H 2.137587 3.487066 4.664382 4.878613 4.045019 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 S 4.379474 3.540308 3.540306 4.836048 5.856913 14 O 4.707184 4.521159 4.521168 5.137939 5.743223 15 O 5.294022 3.811146 3.811145 5.673789 7.008643 16 H 4.664382 4.020976 1.080012 2.439045 4.766360 17 H 4.222211 2.700496 1.081193 3.719202 5.562355 18 H 3.453784 1.081193 2.700496 4.926518 6.004811 19 H 2.703051 1.080012 4.020976 5.614286 5.937688 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 S 5.856917 4.836056 0.000000 14 O 5.743221 5.137931 1.404825 0.000000 15 O 7.008646 5.673793 1.406167 2.632421 0.000000 16 H 5.937688 5.614286 4.109817 4.982859 4.341188 17 H 6.004811 4.926518 3.483623 4.696613 3.367358 18 H 5.562355 3.719202 3.483623 4.696605 3.367357 19 H 4.766360 2.439045 4.109821 4.982846 4.341190 16 17 18 19 16 H 0.000000 17 H 1.799422 0.000000 18 H 3.722746 2.082169 0.000000 19 H 5.100891 3.722746 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421848 0.5795419 0.5564236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391497532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024992773E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123333 0.000003794 -0.000152249 2 6 -0.000123319 -0.000003789 -0.000152231 3 6 -0.000063640 0.000005483 -0.000067802 4 6 0.000003295 -0.000003444 0.000006321 5 6 0.000003304 0.000003441 0.000006338 6 6 -0.000063638 -0.000005484 -0.000067813 7 6 -0.000181565 -0.000005038 -0.000220522 8 6 -0.000181576 0.000005035 -0.000220541 9 1 -0.000005524 0.000000583 -0.000006273 10 1 0.000006559 0.000000792 0.000004115 11 1 0.000006559 -0.000000792 0.000004114 12 1 -0.000005527 -0.000000583 -0.000006278 13 16 0.000340000 -0.000000015 0.000589269 14 8 0.000524534 0.000000003 0.000297771 15 8 -0.000064812 0.000000014 0.000068429 16 1 -0.000015231 0.000000350 -0.000019230 17 1 -0.000020429 -0.000000041 -0.000022098 18 1 -0.000020422 0.000000042 -0.000022084 19 1 -0.000015235 -0.000000351 -0.000019237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589269 RMS 0.000138687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348005 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45868 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906919 0.744010 -0.969242 2 6 0 -0.906917 -0.744007 -0.969246 3 6 0 -1.948091 -1.416410 -0.172890 4 6 0 -2.868393 -0.729160 0.530203 5 6 0 -2.868397 0.729149 0.530205 6 6 0 -1.948097 1.416405 -0.172885 7 6 0 -0.007046 1.470463 -1.653185 8 6 0 -0.007043 -1.470454 -1.653196 9 1 0 -1.937187 -2.506540 -0.183365 10 1 0 -3.637006 -1.228999 1.118168 11 1 0 -3.637012 1.228982 1.118171 12 1 0 -1.937199 2.506535 -0.183357 13 16 0 2.085008 -0.000004 0.825061 14 8 0 1.881346 0.000008 2.215102 15 8 0 3.153548 0.000003 -0.089049 16 1 0 0.001188 -2.550372 -1.663329 17 1 0 0.778588 -1.040844 -2.259161 18 1 0 0.778589 1.040859 -2.259151 19 1 0 0.001182 2.550382 -1.663313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 S 3.567171 3.567168 4.389533 5.015455 5.015458 14 O 4.297442 4.297446 4.730046 5.092209 5.092208 15 O 4.220862 4.220861 5.295278 6.097452 6.097454 16 H 3.487029 2.137606 2.703140 4.045107 4.878665 17 H 2.773180 2.143110 3.453745 4.601975 4.920766 18 H 2.143110 2.773181 4.222018 4.920766 4.601975 19 H 2.137606 3.487029 4.664382 4.878665 4.045107 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 S 4.389539 3.560993 3.560991 4.845379 5.859845 14 O 4.730043 4.548836 4.548846 5.159130 5.758987 15 O 5.295281 3.820750 3.820751 5.675141 7.005671 16 H 4.664382 4.020857 1.079997 2.439162 4.766467 17 H 4.222018 2.700203 1.081192 3.719224 5.562304 18 H 3.453745 1.081192 2.700203 4.926293 6.004666 19 H 2.703140 1.079997 4.020857 5.614265 5.937741 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 S 5.859849 4.845389 0.000000 14 O 5.758985 5.159125 1.404882 0.000000 15 O 7.005674 5.675147 1.406191 2.632035 0.000000 16 H 5.937741 5.614265 4.127805 5.008160 4.349729 17 H 6.004666 4.926293 3.507493 4.724244 3.381299 18 H 5.562304 3.719224 3.507491 4.724234 3.381295 19 H 4.766467 2.439162 4.127809 5.008146 4.349730 16 17 18 19 16 H 0.000000 17 H 1.799456 0.000000 18 H 3.722405 2.081704 0.000000 19 H 5.100754 3.722405 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356715 0.5775748 0.5536361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844025040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618059719E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116124 0.000003623 -0.000142584 2 6 -0.000116139 -0.000003628 -0.000142606 3 6 -0.000060889 0.000005227 -0.000064858 4 6 0.000001375 -0.000003290 0.000003178 5 6 0.000001369 0.000003291 0.000003167 6 6 -0.000060885 -0.000005228 -0.000064842 7 6 -0.000170157 -0.000004741 -0.000205250 8 6 -0.000170152 0.000004744 -0.000205236 9 1 -0.000005280 0.000000555 -0.000005987 10 1 0.000005987 0.000000754 0.000003499 11 1 0.000005987 -0.000000754 0.000003501 12 1 -0.000005277 -0.000000556 -0.000005981 13 16 0.000323340 -0.000000016 0.000560898 14 8 0.000505096 0.000000013 0.000276316 15 8 -0.000071421 0.000000005 0.000063546 16 1 -0.000014270 0.000000332 -0.000017895 17 1 -0.000019145 -0.000000063 -0.000020484 18 1 -0.000019150 0.000000062 -0.000020495 19 1 -0.000014265 -0.000000331 -0.000017887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560898 RMS 0.000131683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280555 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70299 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912224 0.743996 -0.975688 2 6 0 -0.912222 -0.743993 -0.975692 3 6 0 -1.950787 -1.416401 -0.175932 4 6 0 -2.868584 -0.729160 0.530439 5 6 0 -2.868587 0.729148 0.530442 6 6 0 -1.950792 1.416396 -0.175926 7 6 0 -0.014617 1.470414 -1.662620 8 6 0 -0.014614 -1.470404 -1.662630 9 1 0 -1.940072 -2.506527 -0.186657 10 1 0 -3.635197 -1.228993 1.121002 11 1 0 -3.635202 1.228976 1.121007 12 1 0 -1.940082 2.506523 -0.186646 13 16 0 2.090269 -0.000004 0.834345 14 8 0 1.898434 0.000009 2.226124 15 8 0 3.151859 0.000003 -0.087864 16 1 0 -0.006425 -2.550306 -1.672979 17 1 0 0.769298 -1.040620 -2.270694 18 1 0 0.769297 1.040635 -2.270686 19 1 0 -0.006432 2.550316 -1.672963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 S 3.583954 3.583951 4.399656 5.021379 5.021381 14 O 4.324919 4.324923 4.753167 5.111897 5.111895 15 O 4.225936 4.225935 5.296315 6.095876 6.095878 16 H 3.486992 2.137625 2.703226 4.045192 4.878714 17 H 2.772979 2.143018 3.453708 4.601906 4.920635 18 H 2.143018 2.772979 4.221833 4.920635 4.601906 19 H 2.137625 3.486992 4.664382 4.878714 4.045192 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305512 13 S 4.399661 3.581551 3.581549 4.854766 5.862896 14 O 4.753161 4.576482 4.576492 5.180576 5.775189 15 O 5.296317 3.829952 3.829953 5.676286 7.002566 16 H 4.664382 4.020741 1.079983 2.439274 4.766570 17 H 4.221833 2.699920 1.081191 3.719245 5.562254 18 H 3.453708 1.081191 2.699920 4.926075 6.004526 19 H 2.703226 1.079983 4.020741 5.614244 5.937790 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 S 5.862900 4.854774 0.000000 14 O 5.775186 5.180567 1.404939 0.000000 15 O 7.002567 5.676290 1.406216 2.631657 0.000000 16 H 5.937790 5.614244 4.145701 5.033449 4.357916 17 H 6.004525 4.926075 3.531163 4.751761 3.394737 18 H 5.562254 3.719245 3.531163 4.751753 3.394735 19 H 4.766570 2.439274 4.145706 5.033435 4.357916 16 17 18 19 16 H 0.000000 17 H 1.799489 0.000000 18 H 3.722077 2.081255 0.000000 19 H 5.100622 3.722077 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293658 0.5755874 0.5508680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328621477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178761068E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108979 0.000003454 -0.000133053 2 6 -0.000108966 -0.000003449 -0.000133037 3 6 -0.000058152 0.000004949 -0.000061885 4 6 -0.000000610 -0.000003108 0.000000147 5 6 -0.000000603 0.000003105 0.000000161 6 6 -0.000058151 -0.000004950 -0.000061895 7 6 -0.000158774 -0.000004438 -0.000190162 8 6 -0.000158785 0.000004435 -0.000190183 9 1 -0.000005035 0.000000529 -0.000005693 10 1 0.000005403 0.000000711 0.000002909 11 1 0.000005403 -0.000000712 0.000002907 12 1 -0.000005037 -0.000000529 -0.000005699 13 16 0.000307013 -0.000000023 0.000532688 14 8 0.000485559 0.000000008 0.000254780 15 8 -0.000077955 0.000000017 0.000058982 16 1 -0.000013300 0.000000310 -0.000016560 17 1 -0.000017866 -0.000000079 -0.000018926 18 1 -0.000017861 0.000000080 -0.000018914 19 1 -0.000013304 -0.000000311 -0.000016567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532688 RMS 0.000124757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376156 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94729 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917494 0.743983 -0.982054 2 6 0 -0.917491 -0.743980 -0.982058 3 6 0 -1.953516 -1.416391 -0.179006 4 6 0 -2.868873 -0.729159 0.530535 5 6 0 -2.868876 0.729148 0.530538 6 6 0 -1.953522 1.416386 -0.179001 7 6 0 -0.022089 1.470366 -1.671872 8 6 0 -0.022087 -1.470357 -1.671883 9 1 0 -1.942987 -2.506515 -0.189974 10 1 0 -3.633541 -1.228986 1.123609 11 1 0 -3.633548 1.228969 1.123612 12 1 0 -1.942999 2.506511 -0.189965 13 16 0 2.095520 -0.000005 0.843652 14 8 0 1.915819 0.000009 2.237108 15 8 0 3.149885 0.000004 -0.086847 16 1 0 -0.013938 -2.550243 -1.682435 17 1 0 0.760151 -1.040404 -2.281980 18 1 0 0.760152 1.040419 -2.281969 19 1 0 -0.013944 2.550252 -1.682419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 S 3.600691 3.600688 4.409839 5.027416 5.027419 14 O 4.352489 4.352493 4.776563 5.131993 5.131991 15 O 4.230658 4.230658 5.297110 6.094119 6.094120 16 H 3.486957 2.137644 2.703309 4.045273 4.878762 17 H 2.772785 2.142930 3.453673 4.601840 4.920509 18 H 2.142930 2.772785 4.221654 4.920509 4.601840 19 H 2.137644 3.486957 4.664381 4.878762 4.045273 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 S 4.409845 3.601961 3.601959 4.864208 5.866082 14 O 4.776559 4.604081 4.604092 5.202285 5.791866 15 O 5.297112 3.838709 3.838711 5.677202 6.999321 16 H 4.664381 4.020630 1.079968 2.439382 4.766669 17 H 4.221654 2.699648 1.081191 3.719265 5.562206 18 H 3.453673 1.081191 2.699648 4.925866 6.004391 19 H 2.703309 1.079968 4.020630 5.614223 5.937838 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 S 5.866087 4.864218 0.000000 14 O 5.791864 5.202279 1.404995 0.000000 15 O 6.999323 5.677206 1.406241 2.631290 0.000000 16 H 5.937838 5.614223 4.163489 5.058712 4.365711 17 H 6.004391 4.925866 3.554606 4.779141 3.407622 18 H 5.562206 3.719265 3.554603 4.779130 3.407617 19 H 4.766669 2.439382 4.163494 5.058697 4.365710 16 17 18 19 16 H 0.000000 17 H 1.799522 0.000000 18 H 3.721761 2.080823 0.000000 19 H 5.100494 3.721761 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232747 0.5735795 0.5481201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846885409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707501474E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101858 0.000003250 -0.000123606 2 6 -0.000101874 -0.000003256 -0.000123627 3 6 -0.000055472 0.000004650 -0.000058939 4 6 -0.000002619 -0.000002926 -0.000002726 5 6 -0.000002625 0.000002928 -0.000002737 6 6 -0.000055469 -0.000004650 -0.000058923 7 6 -0.000147487 -0.000004123 -0.000175379 8 6 -0.000147484 0.000004126 -0.000175368 9 1 -0.000004797 0.000000497 -0.000005408 10 1 0.000004809 0.000000667 0.000002344 11 1 0.000004809 -0.000000666 0.000002346 12 1 -0.000004793 -0.000000497 -0.000005401 13 16 0.000291098 -0.000000025 0.000504680 14 8 0.000465983 0.000000016 0.000233243 15 8 -0.000084364 0.000000011 0.000054802 16 1 -0.000012356 0.000000289 -0.000015274 17 1 -0.000016571 -0.000000097 -0.000017372 18 1 -0.000016577 0.000000097 -0.000017384 19 1 -0.000012353 -0.000000288 -0.000015267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504680 RMS 0.000117933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657075 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19160 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922721 0.743969 -0.988328 2 6 0 -0.922719 -0.743967 -0.988332 3 6 0 -1.956285 -1.416382 -0.182115 4 6 0 -2.869275 -0.729158 0.530479 5 6 0 -2.869278 0.729147 0.530482 6 6 0 -1.956290 1.416377 -0.182109 7 6 0 -0.029451 1.470320 -1.680924 8 6 0 -0.029448 -1.470311 -1.680934 9 1 0 -1.945939 -2.506503 -0.193320 10 1 0 -3.632062 -1.228980 1.125965 11 1 0 -3.632067 1.228963 1.125970 12 1 0 -1.945948 2.506498 -0.193309 13 16 0 2.100761 -0.000005 0.852982 14 8 0 1.933521 0.000010 2.248045 15 8 0 3.147602 0.000004 -0.086011 16 1 0 -0.021336 -2.550182 -1.691679 17 1 0 0.751172 -1.040197 -2.292988 18 1 0 0.751172 1.040212 -2.292980 19 1 0 -0.021341 2.550191 -1.691663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 S 3.617369 3.617367 4.420087 5.033580 5.033583 14 O 4.380149 4.380154 4.800253 5.152531 5.152528 15 O 4.234995 4.234995 5.297645 6.092171 6.092172 16 H 3.486922 2.137662 2.703389 4.045352 4.878809 17 H 2.772599 2.142846 3.453639 4.601777 4.920389 18 H 2.142846 2.772599 4.221483 4.920389 4.601777 19 H 2.137662 3.486922 4.664380 4.878808 4.045352 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 S 4.420092 3.622200 3.622198 4.873711 5.869425 14 O 4.800247 4.631616 4.631627 5.224278 5.809061 15 O 5.297646 3.846977 3.846979 5.677874 6.995936 16 H 4.664380 4.020524 1.079955 2.439485 4.766764 17 H 4.221483 2.699387 1.081192 3.719284 5.562160 18 H 3.453639 1.081192 2.699387 4.925664 6.004261 19 H 2.703389 1.079955 4.020524 5.614202 5.937883 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 S 5.869429 4.873720 0.000000 14 O 5.809058 5.224268 1.405052 0.000000 15 O 6.995938 5.677876 1.406266 2.630933 0.000000 16 H 5.937883 5.614202 4.181147 5.083932 4.373075 17 H 6.004261 4.925664 3.577781 4.806346 3.419889 18 H 5.562160 3.719284 3.577781 4.806337 3.419886 19 H 4.766764 2.439485 4.181152 5.083917 4.373073 16 17 18 19 16 H 0.000000 17 H 1.799554 0.000000 18 H 3.721459 2.080409 0.000000 19 H 5.100372 3.721459 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174064 0.5715509 0.5453936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400593075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204807659E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094863 0.000003048 -0.000114358 2 6 -0.000094849 -0.000003043 -0.000114341 3 6 -0.000052832 0.000004333 -0.000055986 4 6 -0.000004685 -0.000002735 -0.000005477 5 6 -0.000004677 0.000002731 -0.000005462 6 6 -0.000052830 -0.000004334 -0.000055994 7 6 -0.000136318 -0.000003800 -0.000160874 8 6 -0.000136329 0.000003798 -0.000160894 9 1 -0.000004558 0.000000464 -0.000005115 10 1 0.000004205 0.000000619 0.000001812 11 1 0.000004205 -0.000000620 0.000001811 12 1 -0.000004561 -0.000000463 -0.000005120 13 16 0.000275691 -0.000000025 0.000476983 14 8 0.000446434 0.000000011 0.000211706 15 8 -0.000090626 0.000000016 0.000051076 16 1 -0.000011414 0.000000266 -0.000014000 17 1 -0.000015291 -0.000000107 -0.000015887 18 1 -0.000015285 0.000000107 -0.000015875 19 1 -0.000011416 -0.000000267 -0.000014006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476983 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170577 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43590 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927899 0.743956 -0.994501 2 6 0 -0.927897 -0.743953 -0.994505 3 6 0 -1.959095 -1.416372 -0.185258 4 6 0 -2.869805 -0.729157 0.530259 5 6 0 -2.869809 0.729146 0.530261 6 6 0 -1.959101 1.416367 -0.185253 7 6 0 -0.036683 1.470277 -1.689753 8 6 0 -0.036681 -1.470268 -1.689764 9 1 0 -1.948929 -2.506491 -0.196693 10 1 0 -3.630781 -1.228973 1.128051 11 1 0 -3.630787 1.228956 1.128054 12 1 0 -1.948940 2.506486 -0.196684 13 16 0 2.105990 -0.000006 0.862331 14 8 0 1.951561 0.000010 2.258926 15 8 0 3.144985 0.000005 -0.085373 16 1 0 -0.028603 -2.550123 -1.700692 17 1 0 0.742383 -1.039998 -2.303692 18 1 0 0.742385 1.040013 -2.303680 19 1 0 -0.028608 2.550133 -1.700674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 S 3.633977 3.633974 4.430401 5.039888 5.039891 14 O 4.407894 4.407899 4.824252 5.173543 5.173541 15 O 4.238910 4.238911 5.297899 6.090023 6.090024 16 H 3.486889 2.137681 2.703466 4.045428 4.878853 17 H 2.772420 2.142766 3.453607 4.601717 4.920273 18 H 2.142766 2.772420 4.221319 4.920273 4.601717 19 H 2.137681 3.486889 4.664378 4.878853 4.045428 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 S 4.430407 3.642240 3.642238 4.883274 5.872947 14 O 4.824247 4.659063 4.659075 5.246564 5.826819 15 O 5.297901 3.854705 3.854708 5.678281 6.992409 16 H 4.664378 4.020423 1.079941 2.439583 4.766855 17 H 4.221319 2.699138 1.081194 3.719301 5.562116 18 H 3.453607 1.081194 2.699138 4.925470 6.004136 19 H 2.703466 1.079941 4.020423 5.614181 5.937927 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 S 5.872952 4.883285 0.000000 14 O 5.826816 5.246556 1.405107 0.000000 15 O 6.992411 5.678284 1.406291 2.630589 0.000000 16 H 5.937927 5.614181 4.198651 5.109091 4.379963 17 H 6.004136 4.925470 3.600654 4.833344 3.431478 18 H 5.562116 3.719301 3.600651 4.833331 3.431471 19 H 4.766854 2.439583 4.198656 5.109073 4.379959 16 17 18 19 16 H 0.000000 17 H 1.799585 0.000000 18 H 3.721169 2.080011 0.000000 19 H 5.100256 3.721169 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117708 0.5695014 0.5426896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991787928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671328693E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087988 0.000002812 -0.000105258 2 6 -0.000088004 -0.000002818 -0.000105280 3 6 -0.000050248 0.000003991 -0.000053104 4 6 -0.000006775 -0.000002511 -0.000008040 5 6 -0.000006780 0.000002512 -0.000008050 6 6 -0.000050245 -0.000003992 -0.000053090 7 6 -0.000125319 -0.000003459 -0.000146753 8 6 -0.000125317 0.000003462 -0.000146744 9 1 -0.000004330 0.000000429 -0.000004834 10 1 0.000003595 0.000000568 0.000001311 11 1 0.000003595 -0.000000568 0.000001313 12 1 -0.000004327 -0.000000429 -0.000004829 13 16 0.000260880 -0.000000027 0.000449686 14 8 0.000426974 0.000000019 0.000190205 15 8 -0.000096707 0.000000010 0.000047862 16 1 -0.000010495 0.000000243 -0.000012773 17 1 -0.000014005 -0.000000113 -0.000014422 18 1 -0.000014010 0.000000113 -0.000014433 19 1 -0.000010492 -0.000000243 -0.000012766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449686 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958782 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68020 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933021 0.743943 -1.000560 2 6 0 -0.933019 -0.743940 -1.000564 3 6 0 -1.961955 -1.416363 -0.188440 4 6 0 -2.870482 -0.729156 0.529859 5 6 0 -2.870485 0.729145 0.529862 6 6 0 -1.961960 1.416358 -0.188433 7 6 0 -0.043771 1.470236 -1.698337 8 6 0 -0.043769 -1.470227 -1.698348 9 1 0 -1.951965 -2.506479 -0.200099 10 1 0 -3.629727 -1.228967 1.129840 11 1 0 -3.629732 1.228950 1.129845 12 1 0 -1.951973 2.506474 -0.200086 13 16 0 2.111207 -0.000007 0.871695 14 8 0 1.969960 0.000011 2.269740 15 8 0 3.142010 0.000006 -0.084949 16 1 0 -0.035723 -2.550068 -1.709448 17 1 0 0.733815 -1.039808 -2.314049 18 1 0 0.733815 1.039823 -2.314040 19 1 0 -0.035728 2.550077 -1.709430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 S 3.650496 3.650494 4.440788 5.046359 5.046361 14 O 4.435717 4.435723 4.848579 5.195069 5.195066 15 O 4.242366 4.242366 5.297855 6.087670 6.087670 16 H 3.486857 2.137698 2.703539 4.045500 4.878895 17 H 2.772249 2.142689 3.453576 4.601660 4.920163 18 H 2.142689 2.772249 4.221161 4.920163 4.601660 19 H 2.137698 3.486857 4.664377 4.878895 4.045500 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 S 4.440794 3.662050 3.662047 4.892904 5.876675 14 O 4.848571 4.686396 4.686408 5.269163 5.845190 15 O 5.297856 3.861840 3.861843 5.678407 6.988742 16 H 4.664377 4.020327 1.079928 2.439676 4.766941 17 H 4.221161 2.698900 1.081197 3.719318 5.562073 18 H 3.453576 1.081197 2.698900 4.925283 6.004016 19 H 2.703539 1.079928 4.020327 5.614161 5.937968 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 S 5.876679 4.892913 0.000000 14 O 5.845186 5.269151 1.405162 0.000000 15 O 6.988742 5.678407 1.406315 2.630259 0.000000 16 H 5.937968 5.614161 4.215972 5.134160 4.386326 17 H 6.004016 4.925283 3.623170 4.860082 3.442311 18 H 5.562073 3.719318 3.623170 4.860072 3.442306 19 H 4.766941 2.439676 4.215977 5.134142 4.386322 16 17 18 19 16 H 0.000000 17 H 1.799616 0.000000 18 H 3.720892 2.079630 0.000000 19 H 5.100145 3.720892 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063795 0.5674305 0.5400093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622804716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107833648E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081285 0.000002571 -0.000096410 2 6 -0.000081278 -0.000002568 -0.000096399 3 6 -0.000047739 0.000003630 -0.000050224 4 6 -0.000008908 -0.000002285 -0.000010477 5 6 -0.000008900 0.000002283 -0.000010464 6 6 -0.000047732 -0.000003630 -0.000050225 7 6 -0.000114529 -0.000003116 -0.000133013 8 6 -0.000114534 0.000003112 -0.000133025 9 1 -0.000004112 0.000000391 -0.000004560 10 1 0.000002977 0.000000514 0.000000842 11 1 0.000002977 -0.000000514 0.000000842 12 1 -0.000004112 -0.000000391 -0.000004561 13 16 0.000246742 -0.000000032 0.000422863 14 8 0.000407670 0.000000018 0.000168773 15 8 -0.000102577 0.000000016 0.000045227 16 1 -0.000009591 0.000000218 -0.000011571 17 1 -0.000012740 -0.000000111 -0.000013025 18 1 -0.000012738 0.000000112 -0.000013018 19 1 -0.000009592 -0.000000219 -0.000011574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422863 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080268 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92449 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938078 0.743930 -1.006489 2 6 0 -0.938077 -0.743927 -1.006494 3 6 0 -1.964870 -1.416353 -0.191658 4 6 0 -2.871324 -0.729155 0.529264 5 6 0 -2.871327 0.729144 0.529267 6 6 0 -1.964875 1.416348 -0.191652 7 6 0 -0.050692 1.470198 -1.706647 8 6 0 -0.050691 -1.470189 -1.706658 9 1 0 -1.955050 -2.506466 -0.203533 10 1 0 -3.628931 -1.228960 1.131305 11 1 0 -3.628936 1.228943 1.131310 12 1 0 -1.955059 2.506461 -0.203522 13 16 0 2.116412 -0.000008 0.881068 14 8 0 1.988740 0.000012 2.280471 15 8 0 3.138651 0.000007 -0.084756 16 1 0 -0.042673 -2.550015 -1.717921 17 1 0 0.725498 -1.039625 -2.324024 18 1 0 0.725499 1.039640 -2.324013 19 1 0 -0.042678 2.550025 -1.717902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 S 3.666909 3.666907 4.451251 5.053012 5.053015 14 O 4.463607 4.463613 4.873248 5.217148 5.217144 15 O 4.245319 4.245321 5.297492 6.085105 6.085105 16 H 3.486827 2.137716 2.703610 4.045570 4.878936 17 H 2.772085 2.142616 3.453547 4.601605 4.920057 18 H 2.142616 2.772085 4.221010 4.920057 4.601605 19 H 2.137716 3.486827 4.664375 4.878936 4.045570 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 S 4.451257 3.681591 3.681588 4.902601 5.880638 14 O 4.873240 4.713580 4.713594 5.292087 5.864229 15 O 5.297492 3.868320 3.868325 5.678230 6.984936 16 H 4.664375 4.020237 1.079915 2.439764 4.767024 17 H 4.221010 2.698674 1.081200 3.719333 5.562032 18 H 3.453547 1.081200 2.698674 4.925104 6.003901 19 H 2.703610 1.079915 4.020237 5.614141 5.938006 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 S 5.880643 4.902611 0.000000 14 O 5.864224 5.292075 1.405215 0.000000 15 O 6.984936 5.678231 1.406339 2.629943 0.000000 16 H 5.938006 5.614141 4.233076 5.159110 4.392114 17 H 6.003901 4.925104 3.645280 4.886513 3.452313 18 H 5.562032 3.719333 3.645278 4.886500 3.452306 19 H 4.767024 2.439764 4.233081 5.159090 4.392108 16 17 18 19 16 H 0.000000 17 H 1.799646 0.000000 18 H 3.720627 2.079266 0.000000 19 H 5.100040 3.720627 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012462 0.5653377 0.5373544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296318613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515207808E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074756 0.000002305 -0.000087778 2 6 -0.000074760 -0.000002309 -0.000087785 3 6 -0.000045324 0.000003248 -0.000047447 4 6 -0.000011050 -0.000002043 -0.000012721 5 6 -0.000011050 0.000002044 -0.000012722 6 6 -0.000045322 -0.000003249 -0.000047442 7 6 -0.000103996 -0.000002757 -0.000119730 8 6 -0.000104001 0.000002758 -0.000119732 9 1 -0.000003897 0.000000352 -0.000004284 10 1 0.000002358 0.000000456 0.000000412 11 1 0.000002358 -0.000000456 0.000000412 12 1 -0.000003896 -0.000000352 -0.000004283 13 16 0.000233357 -0.000000034 0.000396601 14 8 0.000388578 0.000000021 0.000147426 15 8 -0.000108206 0.000000016 0.000043233 16 1 -0.000008710 0.000000194 -0.000010411 17 1 -0.000011487 -0.000000109 -0.000011670 18 1 -0.000011486 0.000000109 -0.000011671 19 1 -0.000008709 -0.000000194 -0.000010409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396601 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021602219 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16879 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943062 0.743917 -1.012273 2 6 0 -0.943061 -0.743914 -1.012278 3 6 0 -1.967848 -1.416344 -0.194917 4 6 0 -2.872355 -0.729154 0.528457 5 6 0 -2.872357 0.729142 0.528460 6 6 0 -1.967852 1.416339 -0.194910 7 6 0 -0.057424 1.470162 -1.714649 8 6 0 -0.057423 -1.470153 -1.714661 9 1 0 -1.958193 -2.506454 -0.207001 10 1 0 -3.628428 -1.228953 1.132415 11 1 0 -3.628433 1.228936 1.132420 12 1 0 -1.958202 2.506449 -0.206988 13 16 0 2.121603 -0.000009 0.890443 14 8 0 2.007923 0.000013 2.291104 15 8 0 3.134881 0.000007 -0.084813 16 1 0 -0.049432 -2.549966 -1.726078 17 1 0 0.717468 -1.039451 -2.333567 18 1 0 0.717469 1.039466 -2.333556 19 1 0 -0.049436 2.549975 -1.726059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 S 3.683195 3.683192 4.461795 5.059872 5.059875 14 O 4.491548 4.491555 4.898277 5.239820 5.239816 15 O 4.247730 4.247731 5.296793 6.082323 6.082323 16 H 3.486797 2.137734 2.703677 4.045637 4.878975 17 H 2.771927 2.142546 3.453519 4.601553 4.919957 18 H 2.142546 2.771927 4.220865 4.919957 4.601553 19 H 2.137734 3.486797 4.664374 4.878975 4.045637 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 S 4.461802 3.700820 3.700817 4.912371 5.884872 14 O 4.898268 4.740576 4.740590 5.315353 5.883993 15 O 5.296792 3.874085 3.874091 5.677736 6.980999 16 H 4.664374 4.020152 1.079903 2.439848 4.767103 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 H 3.453519 1.081205 2.698458 4.924932 6.003791 19 H 2.703677 1.079903 4.020152 5.614122 5.938043 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 S 5.884877 4.912381 0.000000 14 O 5.883987 5.315339 1.405267 0.000000 15 O 6.980999 5.677734 1.406363 2.629642 0.000000 16 H 5.938043 5.614122 4.249924 5.183903 4.397267 17 H 6.003791 4.924932 3.666916 4.912569 3.461394 18 H 5.561992 3.719347 3.666915 4.912556 3.461386 19 H 4.767103 2.439848 4.249930 5.183881 4.397260 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 3.720375 2.078918 0.000000 19 H 5.099941 3.720375 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632227 0.5347263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015388236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_IRC_pm6_trial1.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894446708E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068451 0.000002023 -0.000079434 2 6 -0.000068451 -0.000002023 -0.000079436 3 6 -0.000043006 0.000002847 -0.000044719 4 6 -0.000013215 -0.000001788 -0.000014814 5 6 -0.000013213 0.000001787 -0.000014810 6 6 -0.000043003 -0.000002848 -0.000044717 7 6 -0.000093750 -0.000002393 -0.000106911 8 6 -0.000093757 0.000002392 -0.000106919 9 1 -0.000003693 0.000000311 -0.000004017 10 1 0.000001739 0.000000396 0.000000015 11 1 0.000001739 -0.000000396 0.000000014 12 1 -0.000003693 -0.000000311 -0.000004017 13 16 0.000220803 -0.000000037 0.000370970 14 8 0.000369751 0.000000022 0.000126195 15 8 -0.000113573 0.000000017 0.000041930 16 1 -0.000007856 0.000000168 -0.000009292 17 1 -0.000010256 -0.000000101 -0.000010374 18 1 -0.000010255 0.000000101 -0.000010373 19 1 -0.000007856 -0.000000168 -0.000009292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370970 RMS 0.000086392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024600156 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41308 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41308 2 -0.01735 -14.16879 3 -0.01731 -13.92449 4 -0.01727 -13.68020 5 -0.01722 -13.43590 6 -0.01717 -13.19160 7 -0.01712 -12.94729 8 -0.01706 -12.70299 9 -0.01700 -12.45868 10 -0.01694 -12.21438 11 -0.01688 -11.97007 12 -0.01681 -11.72577 13 -0.01673 -11.48146 14 -0.01666 -11.23715 15 -0.01658 -10.99285 16 -0.01650 -10.74854 17 -0.01641 -10.50423 18 -0.01632 -10.25992 19 -0.01623 -10.01561 20 -0.01614 -9.77130 21 -0.01604 -9.52700 22 -0.01593 -9.28269 23 -0.01583 -9.03838 24 -0.01572 -8.79407 25 -0.01560 -8.54976 26 -0.01548 -8.30546 27 -0.01536 -8.06115 28 -0.01523 -7.81684 29 -0.01510 -7.57254 30 -0.01495 -7.32823 31 -0.01480 -7.08393 32 -0.01464 -6.83962 33 -0.01447 -6.59531 34 -0.01429 -6.35101 35 -0.01409 -6.10670 36 -0.01388 -5.86239 37 -0.01366 -5.61809 38 -0.01341 -5.37378 39 -0.01315 -5.12948 40 -0.01286 -4.88519 41 -0.01255 -4.64090 42 -0.01221 -4.39663 43 -0.01184 -4.15236 44 -0.01143 -3.90810 45 -0.01098 -3.66385 46 -0.01049 -3.41960 47 -0.00995 -3.17535 48 -0.00935 -2.93111 49 -0.00869 -2.68687 50 -0.00797 -2.44262 51 -0.00718 -2.19836 52 -0.00634 -1.95410 53 -0.00543 -1.70983 54 -0.00448 -1.46556 55 -0.00351 -1.22129 56 -0.00254 -0.97701 57 -0.00162 -0.73274 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48849 63 -0.00339 0.73275 64 -0.00647 0.97703 65 -0.01052 1.22131 66 -0.01536 1.46559 67 -0.02077 1.70987 68 -0.02654 1.95414 69 -0.03251 2.19842 70 -0.03853 2.44269 71 -0.04447 2.68697 72 -0.05023 2.93124 73 -0.05571 3.17551 74 -0.06082 3.41978 75 -0.06548 3.66402 76 -0.06964 3.90823 77 -0.07325 4.15237 78 -0.07630 4.39639 79 -0.07884 4.64026 80 -0.08093 4.88404 81 -0.08267 5.12788 82 -0.08414 5.37186 83 -0.08540 5.61591 84 -0.08648 5.85995 85 -0.08741 6.10394 86 -0.08822 6.34789 87 -0.08895 6.59186 88 -0.08963 6.83592 89 -0.09026 7.08006 90 -0.09087 7.32427 91 -0.09145 7.56852 92 -0.09202 7.81280 93 -0.09257 8.05710 94 -0.09310 8.30140 95 -0.09362 8.54570 96 -0.09413 8.79000 97 -0.09462 9.03431 98 -0.09510 9.27862 99 -0.09556 9.52292 100 -0.09601 9.76723 101 -0.09645 10.01154 102 -0.09687 10.25584 103 -0.09729 10.50015 104 -0.09768 10.74446 105 -0.09807 10.98876 106 -0.09845 11.23307 107 -0.09881 11.47738 108 -0.09916 11.72169 109 -0.09950 11.96599 110 -0.09983 12.21030 111 -0.10014 12.45461 112 -0.10045 12.69892 113 -0.10075 12.94322 114 -0.10103 13.18753 115 -0.10130 13.43184 116 -0.10157 13.67615 117 -0.10182 13.92045 118 -0.10207 14.16476 119 -0.10230 14.40907 120 -0.10253 14.65338 121 -0.10274 14.89768 122 -0.10295 15.14199 123 -0.10314 15.38630 124 -0.10333 15.63060 125 -0.10351 15.87491 126 -0.10369 16.11922 127 -0.10385 16.36353 128 -0.10401 16.60783 129 -0.10415 16.85214 130 -0.10429 17.09645 131 -0.10442 17.34075 132 -0.10455 17.58506 133 -0.10467 17.82937 134 -0.10478 18.07368 135 -0.10488 18.31798 136 -0.10498 18.56229 137 -0.10507 18.80660 138 -0.10515 19.05091 139 -0.10523 19.29522 140 -0.10529 19.53952 141 -0.10536 19.78383 142 -0.10541 20.02814 143 -0.10547 20.27245 144 -0.10551 20.51676 145 -0.10555 20.76107 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943062 0.743917 -1.012273 2 6 0 -0.943061 -0.743914 -1.012278 3 6 0 -1.967848 -1.416344 -0.194917 4 6 0 -2.872355 -0.729154 0.528457 5 6 0 -2.872357 0.729142 0.528460 6 6 0 -1.967852 1.416339 -0.194910 7 6 0 -0.057424 1.470162 -1.714649 8 6 0 -0.057423 -1.470153 -1.714661 9 1 0 -1.958193 -2.506454 -0.207001 10 1 0 -3.628428 -1.228953 1.132415 11 1 0 -3.628433 1.228936 1.132420 12 1 0 -1.958202 2.506449 -0.206988 13 16 0 2.121603 -0.000009 0.890443 14 8 0 2.007923 0.000013 2.291104 15 8 0 3.134881 0.000007 -0.084813 16 1 0 -0.049432 -2.549966 -1.726078 17 1 0 0.717468 -1.039451 -2.333567 18 1 0 0.717469 1.039466 -2.333556 19 1 0 -0.049436 2.549975 -1.726059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 S 3.683195 3.683192 4.461795 5.059872 5.059875 14 O 4.491548 4.491555 4.898277 5.239820 5.239816 15 O 4.247730 4.247731 5.296793 6.082323 6.082323 16 H 3.486797 2.137734 2.703677 4.045637 4.878975 17 H 2.771927 2.142546 3.453519 4.601553 4.919957 18 H 2.142546 2.771927 4.220865 4.919957 4.601553 19 H 2.137734 3.486797 4.664374 4.878975 4.045637 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 S 4.461802 3.700820 3.700817 4.912371 5.884872 14 O 4.898268 4.740576 4.740590 5.315353 5.883993 15 O 5.296792 3.874085 3.874091 5.677736 6.980999 16 H 4.664374 4.020152 1.079903 2.439848 4.767103 17 H 4.220865 2.698458 1.081205 3.719347 5.561992 18 H 3.453519 1.081205 2.698458 4.924932 6.003791 19 H 2.703677 1.079903 4.020152 5.614122 5.938043 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 S 5.884877 4.912381 0.000000 14 O 5.883987 5.315339 1.405267 0.000000 15 O 6.980999 5.677734 1.406363 2.629642 0.000000 16 H 5.938043 5.614122 4.249924 5.183903 4.397267 17 H 6.003791 4.924932 3.666916 4.912569 3.461394 18 H 5.561992 3.719347 3.666915 4.912556 3.461386 19 H 4.767103 2.439848 4.249930 5.183881 4.397260 16 17 18 19 16 H 0.000000 17 H 1.799676 0.000000 18 H 3.720375 2.078918 0.000000 19 H 5.099941 3.720375 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963865 0.5632227 0.5347263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39489 -0.29803 -0.30598 2 1PX 0.00116 0.00199 -0.03835 -0.14468 0.00080 3 1PY -0.00021 -0.00093 -0.04477 0.01632 -0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11371 -0.00188 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 6 1PX 0.00116 0.00199 -0.03835 -0.14468 -0.00080 7 1PY 0.00021 0.00093 0.04477 -0.01632 -0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11371 0.00188 9 3 C 1S 0.00001 0.00421 0.34880 0.14056 0.37625 10 1PX 0.00024 0.00097 0.00421 -0.14033 0.03198 11 1PY 0.00002 0.00139 0.11781 0.05644 0.00121 12 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 13 4 C 1S -0.00012 0.00279 0.33119 0.37183 0.17153 14 1PX 0.00002 0.00104 0.09027 0.02341 0.06565 15 1PY 0.00000 0.00039 0.04643 0.06096 -0.11822 16 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 17 5 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17153 18 1PX 0.00002 0.00104 0.09027 0.02341 -0.06565 19 1PY 0.00000 -0.00039 -0.04643 -0.06096 -0.11822 20 1PZ 0.00002 -0.00090 -0.07199 -0.01875 0.05239 21 6 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 22 1PX 0.00024 0.00097 0.00421 -0.14033 -0.03198 23 1PY -0.00002 -0.00139 -0.11781 -0.05644 0.00121 24 1PZ -0.00003 -0.00083 -0.00274 0.11196 0.02498 25 7 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 26 1PX 0.00075 0.00003 -0.06944 0.05130 0.08715 27 1PY -0.00067 -0.00273 -0.06282 0.08565 0.00884 28 1PZ 0.00064 0.00155 0.05568 -0.04145 -0.06987 29 8 C 1S 0.00153 0.00853 0.19151 -0.33306 0.30886 30 1PX 0.00075 0.00003 -0.06944 0.05130 -0.08715 31 1PY 0.00067 0.00273 0.06282 -0.08565 0.00884 32 1PZ 0.00064 0.00155 0.05568 -0.04145 0.06987 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 34 10 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14311 -0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 37 13 S 1S 0.63470 0.00557 0.00208 -0.00333 0.00000 38 1PX 0.18380 0.21345 -0.00953 0.01006 0.00000 39 1PY 0.00001 0.00000 0.00000 0.00000 -0.00305 40 1PZ 0.09203 -0.44679 0.00462 0.00059 0.00000 41 1D 0 0.08980 -0.05040 0.00080 -0.00050 0.00000 42 1D+1 -0.07487 -0.04881 0.00124 -0.00123 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00012 44 1D+2 0.03128 0.02974 -0.00059 0.00055 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00008 46 14 O 1S 0.45519 -0.58096 0.00927 -0.00461 0.00000 47 1PX 0.05035 0.00378 -0.00127 0.00181 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 -0.00074 49 1PZ -0.25629 0.17747 -0.00305 0.00168 0.00000 50 15 O 1S 0.44518 0.58843 -0.01266 0.01082 0.00000 51 1PX -0.16423 -0.14302 0.00144 0.00081 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 -0.00101 53 1PZ 0.19917 0.11297 -0.00339 0.00370 0.00000 54 16 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13999 55 17 H 1S 0.00166 0.00538 0.06855 -0.14797 0.09078 56 18 H 1S 0.00166 0.00538 0.06855 -0.14797 -0.09078 57 19 H 1S 0.00058 0.00281 0.06348 -0.11311 -0.13999 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S 0.14304 -0.16697 -0.22390 0.00419 -0.19710 2 1PX 0.13032 0.19234 -0.02904 -0.00206 0.12819 3 1PY 0.09481 0.07114 0.31046 -0.00067 -0.11176 4 1PZ -0.10300 -0.15348 0.02170 -0.00619 -0.10279 5 2 C 1S -0.14304 -0.16697 -0.22390 0.00419 0.19710 6 1PX -0.13032 0.19234 -0.02904 -0.00206 -0.12819 7 1PY 0.09481 -0.07114 -0.31046 0.00067 -0.11176 8 1PZ 0.10300 -0.15348 0.02169 -0.00619 0.10279 9 3 C 1S 0.28581 -0.20990 0.27562 -0.00421 0.14151 10 1PX -0.15032 -0.12387 -0.02794 0.00010 0.22349 11 1PY 0.01425 -0.01249 -0.20762 0.00210 -0.01755 12 1PZ 0.12015 0.09863 0.02205 -0.00233 -0.17810 13 4 C 1S 0.29003 0.28510 -0.09216 0.00213 -0.23901 14 1PX 0.05713 -0.14795 0.08408 -0.00307 0.06626 15 1PY -0.19025 0.12356 -0.20387 0.00368 0.14437 16 1PZ -0.04568 0.11820 -0.06738 0.00139 -0.05284 17 5 C 1S -0.29003 0.28510 -0.09216 0.00213 0.23901 18 1PX -0.05713 -0.14795 0.08408 -0.00307 -0.06626 19 1PY -0.19025 -0.12356 0.20387 -0.00368 0.14437 20 1PZ 0.04567 0.11820 -0.06738 0.00139 0.05284 21 6 C 1S -0.28581 -0.20990 0.27562 -0.00421 -0.14151 22 1PX 0.15032 -0.12387 -0.02794 0.00010 -0.22349 23 1PY 0.01425 0.01249 0.20762 -0.00210 -0.01755 24 1PZ -0.12015 0.09863 0.02205 -0.00233 0.17810 25 7 C 1S 0.34708 0.29647 0.17154 0.00347 0.25729 26 1PX -0.02860 0.08565 0.04435 -0.00491 0.16908 27 1PY -0.00953 0.01012 0.17990 -0.00003 0.06836 28 1PZ 0.02334 -0.06774 -0.03553 -0.00256 -0.13429 29 8 C 1S -0.34708 0.29647 0.17154 0.00347 -0.25729 30 1PX 0.02860 0.08565 0.04435 -0.00491 -0.16908 31 1PY -0.00953 -0.01012 -0.17990 0.00003 0.06836 32 1PZ -0.02334 -0.06774 -0.03553 -0.00256 0.13429 33 9 H 1S 0.11763 -0.08609 0.24981 -0.00320 0.07746 34 10 H 1S 0.14196 0.19272 -0.04385 0.00174 -0.19524 35 11 H 1S -0.14196 0.19272 -0.04385 0.00174 0.19524 36 12 H 1S -0.11763 -0.08609 0.24981 -0.00320 -0.07746 37 13 S 1S 0.00000 0.00435 -0.00536 -0.51893 0.00000 38 1PX 0.00000 -0.00521 0.00298 0.05931 0.00000 39 1PY 0.00337 0.00000 0.00000 0.00000 0.00375 40 1PZ 0.00000 -0.00293 0.00126 0.02824 0.00000 41 1D 0 0.00000 0.00045 0.00027 0.01495 0.00000 42 1D+1 0.00000 0.00071 -0.00011 -0.01166 0.00000 43 1D-1 -0.00017 0.00000 0.00000 0.00000 -0.00022 44 1D+2 0.00000 -0.00053 -0.00012 0.00651 0.00000 45 1D-2 -0.00005 0.00000 0.00000 0.00000 0.00016 46 14 O 1S 0.00000 0.00014 0.00471 0.52038 0.00000 47 1PX 0.00000 -0.00131 0.00094 -0.01194 0.00000 48 1PY 0.00093 0.00000 0.00000 0.00001 0.00160 49 1PZ 0.00000 -0.00109 0.00238 0.30231 0.00000 50 15 O 1S 0.00000 -0.00777 0.00355 0.52102 0.00000 51 1PX 0.00000 -0.00367 0.00182 0.22668 0.00000 52 1PY 0.00148 0.00000 0.00000 0.00000 0.00302 53 1PZ 0.00000 -0.00264 -0.00147 -0.20117 0.00000 54 16 H 1S -0.15400 0.14383 0.18703 0.00133 -0.16763 55 17 H 1S -0.13693 0.19895 0.07614 -0.00033 -0.21165 56 18 H 1S 0.13693 0.19895 0.07614 -0.00033 0.21165 57 19 H 1S 0.15400 0.14383 0.18703 0.00133 0.16763 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 1 1 C 1S -0.09869 0.02691 -0.21131 0.00143 0.00145 2 1PX -0.10913 -0.13350 -0.11906 0.00245 -0.01298 3 1PY -0.08552 0.25933 -0.07922 -0.00040 -0.00467 4 1PZ 0.08612 0.10530 0.09267 0.00440 -0.04928 5 2 C 1S -0.09869 0.02691 0.21131 -0.00143 0.00145 6 1PX -0.10913 -0.13350 0.11906 -0.00244 -0.01298 7 1PY 0.08552 -0.25933 -0.07921 -0.00040 0.00467 8 1PZ 0.08612 0.10530 -0.09267 -0.00440 -0.04928 9 3 C 1S -0.00922 -0.07305 -0.17410 -0.00074 -0.00151 10 1PX -0.04980 0.22268 -0.02093 -0.00161 -0.03341 11 1PY 0.28386 0.09906 0.21904 -0.00296 0.00480 12 1PZ 0.04016 -0.17779 0.01774 -0.00155 -0.00588 13 4 C 1S -0.03067 0.02995 0.18646 -0.00003 0.00137 14 1PX 0.27491 -0.08989 -0.11120 -0.00201 0.00171 15 1PY 0.13998 0.30580 -0.08144 -0.00026 -0.01172 16 1PZ -0.21939 0.07194 0.08917 0.00052 -0.02677 17 5 C 1S -0.03067 0.02995 -0.18646 0.00003 0.00137 18 1PX 0.27491 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50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.86927 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.62724 52 1PY 0.00000 1.57792 53 1PZ 0.00000 0.00000 1.50196 54 16 H 1S 0.00000 0.00000 0.00000 0.84157 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83601 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83601 57 19 H 1S 0.00000 0.84157 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95139 3 1PY 0.94966 4 1PZ 0.95513 5 2 C 1S 1.09017 6 1PX 0.95139 7 1PY 0.94966 8 1PZ 0.95513 9 3 C 1S 1.11364 10 1PX 0.99161 11 1PY 1.07148 12 1PZ 0.99760 13 4 C 1S 1.10788 14 1PX 1.02368 15 1PY 0.99063 16 1PZ 1.01085 17 5 C 1S 1.10788 18 1PX 1.02368 19 1PY 0.99063 20 1PZ 1.01085 21 6 C 1S 1.11364 22 1PX 0.99161 23 1PY 1.07148 24 1PZ 0.99760 25 7 C 1S 1.12548 26 1PX 1.06553 27 1PY 1.12159 28 1PZ 1.05647 29 8 C 1S 1.12548 30 1PX 1.06553 31 1PY 1.12159 32 1PZ 1.05647 33 9 H 1S 0.84757 34 10 H 1S 0.85164 35 11 H 1S 0.85164 36 12 H 1S 0.84757 37 13 S 1S 1.90423 38 1PX 0.86366 39 1PY 0.75578 40 1PZ 0.79477 41 1D 0 0.22356 42 1D+1 0.19540 43 1D-1 0.07289 44 1D+2 0.02682 45 1D-2 0.01962 46 14 O 1S 1.86910 47 1PX 1.64577 48 1PY 1.57406 49 1PZ 1.47880 50 15 O 1S 1.86927 51 1PX 1.62724 52 1PY 1.57792 53 1PZ 1.50196 54 16 H 1S 0.84157 55 17 H 1S 0.83601 56 18 H 1S 0.83601 57 19 H 1S 0.84157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.856726 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576386 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841572 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 S 1.143274 14 O -0.567730 15 O -0.576386 16 H 0.158428 17 H 0.163994 18 H 0.163994 19 H 0.158428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 13 S 1.143274 14 O -0.567730 15 O -0.576386 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 S 1.143274 14 O -0.567730 15 O -0.576386 16 H 0.158428 17 H 0.163994 18 H 0.163994 19 H 0.158428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021894 7 C -0.046656 8 C -0.046657 13 S 1.143274 14 O -0.567730 15 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0001 Z= -0.6505 Tot= 2.5798 N-N= 3.206015388236D+02 E-N=-5.697957964151D+02 KE=-3.403485737987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121863 -0.873058 3 O -1.094147 -1.101098 4 O -1.017181 -1.019968 5 O -0.994650 -1.002783 6 O -0.906933 -0.907956 7 O -0.840114 -0.851644 8 O -0.771722 -0.772041 9 O -0.737627 -0.582191 10 O -0.723755 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562325 -0.375240 15 O -0.547342 -0.372365 16 O -0.542492 -0.357018 17 O -0.531746 -0.524286 18 O -0.528217 -0.496880 19 O -0.510535 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487275 22 O -0.452403 -0.442529 23 O -0.442903 -0.264095 24 O -0.441916 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 27 O -0.403322 -0.415582 28 O -0.352844 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163505 -0.195484 41 V 0.184975 -0.199273 42 V 0.192495 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208130 45 V 0.210344 -0.222042 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238093 49 V 0.220342 -0.200919 50 V 0.222639 -0.219949 51 V 0.223673 -0.242323 52 V 0.235629 -0.243743 53 V 0.305938 -0.036799 54 V 0.313182 -0.113556 55 V 0.315887 -0.087411 56 V 0.328453 -0.090410 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403485737987D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.000 77.915 This type of calculation cannot be archived. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 17 minutes 39.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:10:48 2017.